GENERAL INFO

Title: 000077643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.205073906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5683 0.5409 0.0184 2.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6001 -70.4549 -76.8016 -3.3506 0.0243 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -539.205113558 Eh
Zero-point correction 0.216449 Eh
Thermal correction to Energy 0.228835 Eh
Thermal correction to Enthalpy 0.229780 Eh
Thermal correction to Gibbs Free Energy 0.179559 Eh
Sum of electronic and zero-point Energies -538.988664 Eh
Sum of electronic and thermal Energies -538.976278 Eh
Sum of electronic and thermal Enthalpies -538.975334 Eh
Sum of electronic and thermal Free Energies -539.025554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5136 0.7565 -0.0151 2.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4766 -70.7310 -76.8015 1.7914 0.0599 0.0181

Report data Creative Commons License
This HTML file Creative Commons License