GENERAL INFO

Title: 000012837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -579.429993582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5341 -3.1565 -0.3500 3.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4707 -86.6573 -86.1622 -0.2321 -1.4507 -1.6542

JOB |

Energies

Energy Value Units
SCF Done: -579.429897453 Eh
Zero-point correction 0.256084 Eh
Thermal correction to Energy 0.268482 Eh
Thermal correction to Enthalpy 0.269426 Eh
Thermal correction to Gibbs Free Energy 0.216460 Eh
Sum of electronic and zero-point Energies -579.173814 Eh
Sum of electronic and thermal Energies -579.161416 Eh
Sum of electronic and thermal Enthalpies -579.160471 Eh
Sum of electronic and thermal Free Energies -579.213438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5823 -3.1109 -0.5956 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1595 -87.3091 -85.5146 0.6694 -0.4843 1.0484

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