GENERAL INFO

Title: 000137957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.893127564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 5.2320 -0.7782 6.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1669 -63.3622 -60.0911 4.6518 -0.2607 -0.0571

JOB |

Energies

Energy Value Units
SCF Done: -461.893133738 Eh
Zero-point correction 0.182988 Eh
Thermal correction to Energy 0.193223 Eh
Thermal correction to Enthalpy 0.194167 Eh
Thermal correction to Gibbs Free Energy 0.148347 Eh
Sum of electronic and zero-point Energies -461.710146 Eh
Sum of electronic and thermal Energies -461.699911 Eh
Sum of electronic and thermal Enthalpies -461.698967 Eh
Sum of electronic and thermal Free Energies -461.744787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3991 -5.3995 -0.6894 6.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3237 -64.3087 -60.0691 5.3411 0.1784 0.1744

Report data Creative Commons License
This HTML file Creative Commons License