GENERAL INFO

Title: 000096626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.820891795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7917 -0.1555 -0.0262 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0742 -82.2291 -89.9591 -4.3750 0.0813 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -581.820890392 Eh
Zero-point correction 0.294858 Eh
Thermal correction to Energy 0.311405 Eh
Thermal correction to Enthalpy 0.312349 Eh
Thermal correction to Gibbs Free Energy 0.250085 Eh
Sum of electronic and zero-point Energies -581.526032 Eh
Sum of electronic and thermal Energies -581.509486 Eh
Sum of electronic and thermal Enthalpies -581.508541 Eh
Sum of electronic and thermal Free Energies -581.570806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7916 0.1548 0.0332 1.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0656 -82.2197 -89.9587 4.3225 -0.0066 0.0931

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