GENERAL INFO

Title: 000000998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1196
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: -384.344274529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0557 -0.1323 2.8373 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4172 -46.7180 -58.4993 -0.4314 10.3976 0.3305

JOB |

Energies

Energy Value Units
SCF Done: -384.344274271 Eh
Zero-point correction 0.134401 Eh
Thermal correction to Energy 0.141560 Eh
Thermal correction to Enthalpy 0.142504 Eh
Thermal correction to Gibbs Free Energy 0.102328 Eh
Sum of electronic and zero-point Energies -384.209873 Eh
Sum of electronic and thermal Energies -384.202714 Eh
Sum of electronic and thermal Enthalpies -384.201770 Eh
Sum of electronic and thermal Free Energies -384.241946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.1417 -2.8373 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0034 -46.7206 -58.9128 0.4483 -9.9655 0.3803

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