GENERAL INFO

Title: 000140948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73740
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: -580.578764131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4881 -1.6164 0.2661 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4655 -82.7566 -87.2075 7.0140 -3.1086 -2.0558

JOB |

Energies

Energy Value Units
SCF Done: -580.578784865 Eh
Zero-point correction 0.272690 Eh
Thermal correction to Energy 0.287751 Eh
Thermal correction to Enthalpy 0.288695 Eh
Thermal correction to Gibbs Free Energy 0.229939 Eh
Sum of electronic and zero-point Energies -580.306095 Eh
Sum of electronic and thermal Energies -580.291034 Eh
Sum of electronic and thermal Enthalpies -580.290090 Eh
Sum of electronic and thermal Free Energies -580.348846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5158 1.6257 -0.1123 1.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1692 -82.4941 -87.8959 7.4824 1.4716 0.9118

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