GENERAL INFO

Title: 000084940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.557123422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 1.6849 0.2806 3.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7573 -88.7038 -93.7400 5.9110 1.1210 0.8221

JOB |

Energies

Energy Value Units
SCF Done: -654.557148610 Eh
Zero-point correction 0.254593 Eh
Thermal correction to Energy 0.270066 Eh
Thermal correction to Enthalpy 0.271010 Eh
Thermal correction to Gibbs Free Energy 0.211735 Eh
Sum of electronic and zero-point Energies -654.302556 Eh
Sum of electronic and thermal Energies -654.287083 Eh
Sum of electronic and thermal Enthalpies -654.286139 Eh
Sum of electronic and thermal Free Energies -654.345414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6173 1.6987 0.0081 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2278 -88.5661 -93.8704 -6.2169 -0.0135 -0.0417

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