GENERAL INFO

Title: 000266066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O2
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: -502.338265889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7087 -1.6865 -0.7439 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7521 -77.2117 -67.5805 -2.9183 2.8282 9.5568

JOB |

Energies

Energy Value Units
SCF Done: -502.338137466 Eh
Zero-point correction 0.229386 Eh
Thermal correction to Energy 0.243422 Eh
Thermal correction to Enthalpy 0.244366 Eh
Thermal correction to Gibbs Free Energy 0.189073 Eh
Sum of electronic and zero-point Energies -502.108752 Eh
Sum of electronic and thermal Energies -502.094716 Eh
Sum of electronic and thermal Enthalpies -502.093772 Eh
Sum of electronic and thermal Free Energies -502.149065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0655 -1.8781 -0.6070 1.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4322 -72.4577 -71.9464 -3.5661 5.9435 8.5879

Report data Creative Commons License
This HTML file Creative Commons License