GENERAL INFO

Title: 12_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305477
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H8O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 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: -384.446922767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 3.6935 -0.0004 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8254 -49.3024 -55.2588 -8.3324 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -384.446922767 Eh
Zero-point correction 0.138871 Eh
Thermal correction to Energy 0.146625 Eh
Thermal correction to Enthalpy 0.147570 Eh
Thermal correction to Gibbs Free Energy 0.106099 Eh
Sum of electronic and zero-point Energies -384.308052 Eh
Sum of electronic and thermal Energies -384.300297 Eh
Sum of electronic and thermal Enthalpies -384.299353 Eh
Sum of electronic and thermal Free Energies -384.340824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4754 3.6935 -0.0004 4.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8254 -49.3024 -55.2588 -8.3324 0.0009 0.0011

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