GENERAL INFO

Title: 000023357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 1
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: -425.892979662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8605 -0.3769 0.9034 1.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3076 -58.8618 -61.6805 0.6900 -0.9020 1.3066

JOB |

Energies

Energy Value Units
SCF Done: -425.892977348 Eh
Zero-point correction 0.202488 Eh
Thermal correction to Energy 0.214988 Eh
Thermal correction to Enthalpy 0.215932 Eh
Thermal correction to Gibbs Free Energy 0.164147 Eh
Sum of electronic and zero-point Energies -425.690490 Eh
Sum of electronic and thermal Energies -425.677989 Eh
Sum of electronic and thermal Enthalpies -425.677045 Eh
Sum of electronic and thermal Free Energies -425.728831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8560 0.3647 -0.9127 1.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0083 -58.8366 -61.7093 -0.6262 0.7356 1.2681

Report data Creative Commons License
This HTML file Creative Commons License