GENERAL INFO

Title: 000221623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132706
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: -502.338863273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0452 0.0063 -0.0051 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6023 -68.6555 -69.6110 0.1860 0.1496 3.1187

JOB |

Energies

Energy Value Units
SCF Done: -502.338856676 Eh
Zero-point correction 0.235242 Eh
Thermal correction to Energy 0.246594 Eh
Thermal correction to Enthalpy 0.247538 Eh
Thermal correction to Gibbs Free Energy 0.197215 Eh
Sum of electronic and zero-point Energies -502.103615 Eh
Sum of electronic and thermal Energies -502.092263 Eh
Sum of electronic and thermal Enthalpies -502.091319 Eh
Sum of electronic and thermal Free Energies -502.141642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.0506 -0.0138 1.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7994 -66.2127 -72.0539 -0.1201 0.1952 1.1826

Report data Creative Commons License
This HTML file Creative Commons License