GENERAL INFO

Title: 000121777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92266
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: -579.395761412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1788 -0.5495 -0.3028 1.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2029 -84.6345 -83.0020 4.0941 -0.7517 4.7248

JOB |

Energies

Energy Value Units
SCF Done: -579.395700692 Eh
Zero-point correction 0.254082 Eh
Thermal correction to Energy 0.266905 Eh
Thermal correction to Enthalpy 0.267849 Eh
Thermal correction to Gibbs Free Energy 0.214043 Eh
Sum of electronic and zero-point Energies -579.141619 Eh
Sum of electronic and thermal Energies -579.128795 Eh
Sum of electronic and thermal Enthalpies -579.127851 Eh
Sum of electronic and thermal Free Energies -579.181658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1757 0.5904 0.2304 1.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3440 -83.8585 -83.9051 -3.8519 0.8397 4.8753

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