GENERAL INFO

Title: 000226788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143720
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: -538.020010381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1084 -4.1923 0.0049 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4543 -65.0719 -73.4500 -2.1355 -0.0019 -0.0181

JOB |

Energies

Energy Value Units
SCF Done: -538.020017089 Eh
Zero-point correction 0.193809 Eh
Thermal correction to Energy 0.206144 Eh
Thermal correction to Enthalpy 0.207088 Eh
Thermal correction to Gibbs Free Energy 0.155052 Eh
Sum of electronic and zero-point Energies -537.826209 Eh
Sum of electronic and thermal Energies -537.813873 Eh
Sum of electronic and thermal Enthalpies -537.812929 Eh
Sum of electronic and thermal Free Energies -537.864965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0410 -4.2256 0.0024 4.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2061 -65.1574 -73.4503 2.0237 -0.0041 0.0110

Report data Creative Commons License
This HTML file Creative Commons License