GENERAL INFO

Title: 000010329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -384.355034769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7671 1.8855 0.1832 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7687 -50.4177 -55.4491 -4.4094 -0.4125 -0.2067

JOB |

Energies

Energy Value Units
SCF Done: -384.355029367 Eh
Zero-point correction 0.137414 Eh
Thermal correction to Energy 0.144318 Eh
Thermal correction to Enthalpy 0.145262 Eh
Thermal correction to Gibbs Free Energy 0.106056 Eh
Sum of electronic and zero-point Energies -384.217616 Eh
Sum of electronic and thermal Energies -384.210712 Eh
Sum of electronic and thermal Enthalpies -384.209767 Eh
Sum of electronic and thermal Free Energies -384.248974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8086 1.8658 0.2050 2.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6897 -50.6356 -55.4695 -4.1408 -0.3279 -0.2080

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