GENERAL INFO

Title: 000096875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63916
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: -385.531367817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6347 2.5874 0.4192 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2565 -55.6590 -53.2429 6.1747 -0.1132 -0.9615

JOB |

Energies

Energy Value Units
SCF Done: -385.531380984 Eh
Zero-point correction 0.159450 Eh
Thermal correction to Energy 0.166847 Eh
Thermal correction to Enthalpy 0.167791 Eh
Thermal correction to Gibbs Free Energy 0.127790 Eh
Sum of electronic and zero-point Energies -385.371931 Eh
Sum of electronic and thermal Energies -385.364534 Eh
Sum of electronic and thermal Enthalpies -385.363590 Eh
Sum of electronic and thermal Free Energies -385.403591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6413 -2.5776 0.4380 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4489 -55.6716 -53.2870 6.3147 -0.0274 0.9167

Report data Creative Commons License
This HTML file Creative Commons License