GENERAL INFO

Title: 000257950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161383
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: -536.702240500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6518 -0.0450 -0.0018 0.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9969 -65.3861 -74.1252 -9.8386 -0.2055 0.1234

JOB |

Energies

Energy Value Units
SCF Done: -536.702235577 Eh
Zero-point correction 0.169893 Eh
Thermal correction to Energy 0.181736 Eh
Thermal correction to Enthalpy 0.182680 Eh
Thermal correction to Gibbs Free Energy 0.131462 Eh
Sum of electronic and zero-point Energies -536.532343 Eh
Sum of electronic and thermal Energies -536.520500 Eh
Sum of electronic and thermal Enthalpies -536.519556 Eh
Sum of electronic and thermal Free Energies -536.570774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6509 0.0566 0.0028 0.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7885 -65.7263 -74.1269 9.6192 -0.0029 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License