GENERAL INFO

Title: 000077261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48162
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: -654.556921566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0276 1.7236 -0.0010 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7531 -92.8887 -84.5109 7.5418 0.4982 0.8933

JOB |

Energies

Energy Value Units
SCF Done: -654.556910795 Eh
Zero-point correction 0.256085 Eh
Thermal correction to Energy 0.271555 Eh
Thermal correction to Enthalpy 0.272500 Eh
Thermal correction to Gibbs Free Energy 0.210015 Eh
Sum of electronic and zero-point Energies -654.300826 Eh
Sum of electronic and thermal Energies -654.285355 Eh
Sum of electronic and thermal Enthalpies -654.284411 Eh
Sum of electronic and thermal Free Energies -654.346895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0162 1.7222 0.1679 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3873 -92.7787 -84.7690 -7.3105 -0.2148 -1.6771

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