GENERAL INFO

Title: 000007674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4201
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: -385.548203386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 1.3688 -0.0191 1.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5145 -49.5804 -57.7481 3.3208 -0.4595 -0.1255

JOB |

Energies

Energy Value Units
SCF Done: -385.548199325 Eh
Zero-point correction 0.158008 Eh
Thermal correction to Energy 0.166470 Eh
Thermal correction to Enthalpy 0.167414 Eh
Thermal correction to Gibbs Free Energy 0.124564 Eh
Sum of electronic and zero-point Energies -385.390191 Eh
Sum of electronic and thermal Energies -385.381729 Eh
Sum of electronic and thermal Enthalpies -385.380785 Eh
Sum of electronic and thermal Free Energies -385.423635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9511 1.3692 0.0039 1.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7845 -49.5897 -57.7643 -3.1153 0.0118 -0.0059

Report data Creative Commons License
This HTML file Creative Commons License