GENERAL INFO

Title: 000250129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.526681605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8799 0.3101 -1.3823 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1203 -86.8886 -93.0751 7.5775 -0.5928 1.4951

JOB |

Energies

Energy Value Units
SCF Done: -655.526687923 Eh
Zero-point correction 0.265846 Eh
Thermal correction to Energy 0.280222 Eh
Thermal correction to Enthalpy 0.281166 Eh
Thermal correction to Gibbs Free Energy 0.221781 Eh
Sum of electronic and zero-point Energies -655.260842 Eh
Sum of electronic and thermal Energies -655.246466 Eh
Sum of electronic and thermal Enthalpies -655.245522 Eh
Sum of electronic and thermal Free Energies -655.304907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9301 0.0909 1.3806 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2474 -86.2947 -93.5704 -7.1311 -1.9327 -0.6985

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