GENERAL INFO

Title: 000123141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.988628640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.0736 -0.0028 2.0736

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5085 -97.5077 -89.0357 5.0216 -0.0239 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -656.988693236 Eh
Zero-point correction 0.307058 Eh
Thermal correction to Energy 0.320545 Eh
Thermal correction to Enthalpy 0.321489 Eh
Thermal correction to Gibbs Free Energy 0.266694 Eh
Sum of electronic and zero-point Energies -656.681636 Eh
Sum of electronic and thermal Energies -656.668148 Eh
Sum of electronic and thermal Enthalpies -656.667204 Eh
Sum of electronic and thermal Free Energies -656.721999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0330 -2.0732 0.0024 2.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3552 -97.7784 -89.0355 4.6277 0.0003 -0.0019

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