GENERAL INFO

Title: 000257971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O
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: -577.017629852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5713 0.7027 -0.0001 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8563 -83.0411 -80.0418 2.4422 -0.0014 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -577.017633433 Eh
Zero-point correction 0.209180 Eh
Thermal correction to Energy 0.220270 Eh
Thermal correction to Enthalpy 0.221215 Eh
Thermal correction to Gibbs Free Energy 0.171840 Eh
Sum of electronic and zero-point Energies -576.808454 Eh
Sum of electronic and thermal Energies -576.797363 Eh
Sum of electronic and thermal Enthalpies -576.796419 Eh
Sum of electronic and thermal Free Energies -576.845793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5656 0.7153 -0.0003 1.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2694 -82.9800 -80.0420 2.5645 -0.0021 0.0073

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