GENERAL INFO

Title: 000007731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4148
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: -385.546292463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.4901 0.0751 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5296 -49.6890 -57.6151 5.1769 0.2466 0.3831

JOB |

Energies

Energy Value Units
SCF Done: -385.546286612 Eh
Zero-point correction 0.157049 Eh
Thermal correction to Energy 0.166013 Eh
Thermal correction to Enthalpy 0.166957 Eh
Thermal correction to Gibbs Free Energy 0.122794 Eh
Sum of electronic and zero-point Energies -385.389238 Eh
Sum of electronic and thermal Energies -385.380274 Eh
Sum of electronic and thermal Enthalpies -385.379330 Eh
Sum of electronic and thermal Free Energies -385.423492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 -1.4895 -0.0003 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4329 -49.9390 -57.6337 5.0574 0.0007 -0.0004

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