GENERAL INFO

Title: MIN10
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34988
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: -363.732544040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 -0.3011 1.3722 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4059 -47.2800 -57.1047 0.2025 -5.8761 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -363.732544040 Eh
Zero-point correction 0.127206 Eh
Thermal correction to Energy 0.134654 Eh
Thermal correction to Enthalpy 0.135598 Eh
Thermal correction to Gibbs Free Energy 0.094700 Eh
Sum of electronic and zero-point Energies -363.605339 Eh
Sum of electronic and thermal Energies -363.597890 Eh
Sum of electronic and thermal Enthalpies -363.596946 Eh
Sum of electronic and thermal Free Energies -363.637844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 -0.3011 1.3722 1.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4059 -47.2800 -57.1047 0.2025 -5.8761 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -361.549913482 Eh

alpha-alpha T2 = 0.6889701084e-01 E2 = -0.1866147863e+00
alpha-beta T2 = 0.3642330468e+00 E2 = -0.1096596961e+01
beta-beta T2 = 0.6889701084e-01 E2 = -0.1866147863e+00
ANorm 0.1225572139e+01
E2 -0.1469826533e+01
EUMP2 -0.36301974001558e+03
Energy Value Units
HF -361.5499135 Eh
MP2 -363.01974 Eh
MP3 -363.0437924 Eh
MP4D -363.0791277 Eh
MP4DQ -363.0296691 Eh
MP4SDQ -363.0433956 Eh
CCSD -363.0423229 Eh
CCSD(T) -363.1255514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.3893 1.4237 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9360 -47.5240 -57.8119 0.4482 -6.1020 1.4757

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