GENERAL INFO

Title: 000074134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -580.627694025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 0.2878 0.0033 1.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8413 -75.8062 -88.7710 -4.3778 -0.0562 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -580.627706930 Eh
Zero-point correction 0.277065 Eh
Thermal correction to Energy 0.290775 Eh
Thermal correction to Enthalpy 0.291720 Eh
Thermal correction to Gibbs Free Energy 0.235590 Eh
Sum of electronic and zero-point Energies -580.350642 Eh
Sum of electronic and thermal Energies -580.336931 Eh
Sum of electronic and thermal Enthalpies -580.335987 Eh
Sum of electronic and thermal Free Energies -580.392117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0795 0.3086 0.0026 1.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8183 -75.6278 -88.7714 4.3649 0.0039 -0.0111

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