GENERAL INFO

Title: 000227183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O2
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: -536.767311459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1900 -2.0654 -0.1979 4.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7182 -65.7592 -74.6334 13.5058 0.8341 0.4192

JOB |

Energies

Energy Value Units
SCF Done: -536.767316367 Eh
Zero-point correction 0.170179 Eh
Thermal correction to Energy 0.182031 Eh
Thermal correction to Enthalpy 0.182976 Eh
Thermal correction to Gibbs Free Energy 0.130621 Eh
Sum of electronic and zero-point Energies -536.597137 Eh
Sum of electronic and thermal Energies -536.585285 Eh
Sum of electronic and thermal Enthalpies -536.584341 Eh
Sum of electronic and thermal Free Energies -536.636695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 -2.1148 0.0147 4.6756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5577 -66.0948 -74.6503 -13.3788 0.0371 0.0159

Report data Creative Commons License
This HTML file Creative Commons License