GENERAL INFO

Title: 000007771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -385.564362966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5184 1.1247 0.0495 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2406 -44.7258 -57.6290 -3.8193 0.1121 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -385.564363869 Eh
Zero-point correction 0.156280 Eh
Thermal correction to Energy 0.165566 Eh
Thermal correction to Enthalpy 0.166510 Eh
Thermal correction to Gibbs Free Energy 0.121824 Eh
Sum of electronic and zero-point Energies -385.408084 Eh
Sum of electronic and thermal Energies -385.398798 Eh
Sum of electronic and thermal Enthalpies -385.397854 Eh
Sum of electronic and thermal Free Energies -385.442540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5212 -1.1233 0.0506 1.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2463 -44.6395 -57.6284 -3.7706 -0.1270 0.0066

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