GENERAL INFO

Title: 000026454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.343791981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0501 1.2031 0.6176 1.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4784 -65.8848 -77.0764 -1.6938 3.4776 7.1477

JOB |

Energies

Energy Value Units
SCF Done: -502.343736963 Eh
Zero-point correction 0.231125 Eh
Thermal correction to Energy 0.245028 Eh
Thermal correction to Enthalpy 0.245973 Eh
Thermal correction to Gibbs Free Energy 0.188147 Eh
Sum of electronic and zero-point Energies -502.112612 Eh
Sum of electronic and thermal Energies -502.098709 Eh
Sum of electronic and thermal Enthalpies -502.097764 Eh
Sum of electronic and thermal Free Energies -502.155590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0286 0.1533 1.3447 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7857 -79.9897 -63.8770 -4.5456 0.5611 2.0366

Report data Creative Commons License
This HTML file Creative Commons License