GENERAL INFO

Title: 000203016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120961
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: -652.166955079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4966 -4.2797 -0.2486 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4609 -83.1878 -91.7989 -17.1461 -0.9699 -2.0500

JOB |

Energies

Energy Value Units
SCF Done: -652.166955770 Eh
Zero-point correction 0.212136 Eh
Thermal correction to Energy 0.225434 Eh
Thermal correction to Enthalpy 0.226378 Eh
Thermal correction to Gibbs Free Energy 0.170817 Eh
Sum of electronic and zero-point Energies -651.954819 Eh
Sum of electronic and thermal Energies -651.941522 Eh
Sum of electronic and thermal Enthalpies -651.940578 Eh
Sum of electronic and thermal Free Energies -651.996138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5141 4.2732 0.3162 4.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5122 -83.3842 -91.6712 16.3969 1.7996 -0.8786

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