GENERAL INFO

Title: 000074252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -652.150885012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3029 2.2916 -0.0359 2.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4748 -85.5264 -89.2787 -4.1500 1.2398 -2.2737

JOB |

Energies

Energy Value Units
SCF Done: -652.150883129 Eh
Zero-point correction 0.212852 Eh
Thermal correction to Energy 0.225799 Eh
Thermal correction to Enthalpy 0.226744 Eh
Thermal correction to Gibbs Free Energy 0.172089 Eh
Sum of electronic and zero-point Energies -651.938031 Eh
Sum of electronic and thermal Energies -651.925084 Eh
Sum of electronic and thermal Enthalpies -651.924140 Eh
Sum of electronic and thermal Free Energies -651.978795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3021 2.2924 0.0017 2.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7646 -85.7022 -89.3460 3.8543 1.2093 2.1631

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