GENERAL INFO

Title: MIN117
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34997
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -363.680303025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8106 -2.2365 -0.0000 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8191 -45.4517 -55.3966 8.4754 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.680303025 Eh
Zero-point correction 0.126517 Eh
Thermal correction to Energy 0.134177 Eh
Thermal correction to Enthalpy 0.135121 Eh
Thermal correction to Gibbs Free Energy 0.093913 Eh
Sum of electronic and zero-point Energies -363.553786 Eh
Sum of electronic and thermal Energies -363.546126 Eh
Sum of electronic and thermal Enthalpies -363.545182 Eh
Sum of electronic and thermal Free Energies -363.586390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8106 -2.2365 -0.0000 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8191 -45.4517 -55.3966 8.4754 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -361.499095673 Eh

alpha-alpha T2 = 0.6563173519e-01 E2 = -0.1822530531e+00
alpha-beta T2 = 0.3688574011e+00 E2 = -0.1099968697e+01
beta-beta T2 = 0.6563173519e-01 E2 = -0.1822530531e+00
ANorm 0.1224794216e+01
E2 -0.1464474803e+01
EUMP2 -0.36296357047621e+03
Energy Value Units
HF -361.4990957 Eh
MP2 -362.9635705 Eh
MP3 -362.9960564 Eh
MP4D -363.0317948 Eh
MP4DQ -362.9829242 Eh
MP4SDQ -362.9975496 Eh
CCSD -362.9959001 Eh
CCSD(T) -363.0794509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0084 -2.3354 -0.0000 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5902 -45.6795 -56.0333 8.9870 0.0000 0.0000

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