GENERAL INFO

Title: 000028543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22993
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: -580.579998909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0336 -0.6529 -0.4595 4.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7258 -79.0200 -84.0081 -0.1693 -1.9240 -1.6889

JOB |

Energies

Energy Value Units
SCF Done: -580.579981703 Eh
Zero-point correction 0.274819 Eh
Thermal correction to Energy 0.288561 Eh
Thermal correction to Enthalpy 0.289505 Eh
Thermal correction to Gibbs Free Energy 0.235806 Eh
Sum of electronic and zero-point Energies -580.305163 Eh
Sum of electronic and thermal Energies -580.291420 Eh
Sum of electronic and thermal Enthalpies -580.290476 Eh
Sum of electronic and thermal Free Energies -580.344175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0881 0.2528 -0.3625 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7113 -79.1162 -83.9664 1.9794 1.6975 1.4543

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