GENERAL INFO

Title: MIN281
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35011
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.639336658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 0.2135 1.2526 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8764 -52.0850 -55.3332 -1.3179 -2.5612 -3.7994

JOB |

Energies

Energy Value Units
SCF Done: -363.639336658 Eh
Zero-point correction 0.126392 Eh
Thermal correction to Energy 0.133897 Eh
Thermal correction to Enthalpy 0.134840 Eh
Thermal correction to Gibbs Free Energy 0.094605 Eh
Sum of electronic and zero-point Energies -363.512945 Eh
Sum of electronic and thermal Energies -363.505440 Eh
Sum of electronic and thermal Enthalpies -363.504496 Eh
Sum of electronic and thermal Free Energies -363.544731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3713 0.2135 1.2526 1.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8764 -52.0850 -55.3332 -1.3179 -2.5612 -3.7994

JOB |

Energies

Energy Value Units
SCF Done: -361.447345119 Eh

alpha-alpha T2 = 0.6581581508e-01 E2 = -0.1829920563e+00
alpha-beta T2 = 0.3682552523e+00 E2 = -0.1104092465e+01
beta-beta T2 = 0.6581581508e-01 E2 = -0.1829920563e+00
ANorm 0.1224698690e+01
E2 -0.1470076578e+01
EUMP2 -0.36291742169717e+03
Energy Value Units
HF -361.4473451 Eh
MP2 -362.9174217 Eh
MP3 -362.9484173 Eh
MP4D -362.9843353 Eh
MP4DQ -362.9360263 Eh
MP4SDQ -362.9515813 Eh
CCSD -362.9493017 Eh
CCSD(T) -363.0328036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 0.2292 1.3383 1.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5002 -52.7898 -55.8904 -1.5644 -2.7512 -4.0379

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