GENERAL INFO

Title: 000278219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O
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: -424.805049090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8675 1.4736 0.2966 5.0943

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1894 -57.3588 -58.8154 6.3211 0.5610 0.7534

JOB |

Energies

Energy Value Units
SCF Done: -424.805049218 Eh
Zero-point correction 0.187860 Eh
Thermal correction to Energy 0.196482 Eh
Thermal correction to Enthalpy 0.197426 Eh
Thermal correction to Gibbs Free Energy 0.154346 Eh
Sum of electronic and zero-point Energies -424.617189 Eh
Sum of electronic and thermal Energies -424.608567 Eh
Sum of electronic and thermal Enthalpies -424.607623 Eh
Sum of electronic and thermal Free Energies -424.650703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8425 1.5471 0.3301 5.0944

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4372 -57.6801 -58.8143 6.8217 0.6641 0.7062

Report data Creative Commons License
This HTML file Creative Commons License