GENERAL INFO

Title: 000288670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.950082953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3741 0.1340 0.0297 0.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3156 -66.2909 -76.1685 10.2650 1.8772 1.6363

JOB |

Energies

Energy Value Units
SCF Done: -537.950079666 Eh
Zero-point correction 0.193197 Eh
Thermal correction to Energy 0.204574 Eh
Thermal correction to Enthalpy 0.205518 Eh
Thermal correction to Gibbs Free Energy 0.155272 Eh
Sum of electronic and zero-point Energies -537.756883 Eh
Sum of electronic and thermal Energies -537.745506 Eh
Sum of electronic and thermal Enthalpies -537.744562 Eh
Sum of electronic and thermal Free Energies -537.794808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3770 -0.1289 0.0013 0.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8915 -66.4719 -76.4382 10.2210 -0.0145 0.0035

Report data Creative Commons License
This HTML file Creative Commons License