GENERAL INFO

Title: 000070817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46772
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: -654.587182447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1354 1.2108 0.8061 1.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3236 -88.7036 -88.0588 1.4855 2.1006 -1.8432

JOB |

Energies

Energy Value Units
SCF Done: -654.587126472 Eh
Zero-point correction 0.260117 Eh
Thermal correction to Energy 0.273417 Eh
Thermal correction to Enthalpy 0.274361 Eh
Thermal correction to Gibbs Free Energy 0.220261 Eh
Sum of electronic and zero-point Energies -654.327009 Eh
Sum of electronic and thermal Energies -654.313710 Eh
Sum of electronic and thermal Enthalpies -654.312766 Eh
Sum of electronic and thermal Free Energies -654.366865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 -1.2736 0.7080 1.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1894 -89.0275 -87.8451 1.3916 -1.7959 1.8317

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