GENERAL INFO

Title: 000076229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 1
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: -577.023839074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 -1.0487 1.4486 1.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5225 -67.8404 -87.1119 0.9146 1.8318 1.0308

JOB |

Energies

Energy Value Units
SCF Done: -577.023817685 Eh
Zero-point correction 0.209932 Eh
Thermal correction to Energy 0.221640 Eh
Thermal correction to Enthalpy 0.222584 Eh
Thermal correction to Gibbs Free Energy 0.172036 Eh
Sum of electronic and zero-point Energies -576.813886 Eh
Sum of electronic and thermal Energies -576.802178 Eh
Sum of electronic and thermal Enthalpies -576.801234 Eh
Sum of electronic and thermal Free Energies -576.851781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0812 0.6555 1.6665 1.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6413 -68.5245 -86.4947 1.1228 -1.6922 3.5791

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