GENERAL INFO

Title: 000231159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140307
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: -577.039845785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6316 1.1854 -1.7818 3.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6880 -72.2302 -87.5069 5.7667 -5.6146 1.1159

JOB |

Energies

Energy Value Units
SCF Done: -577.039841833 Eh
Zero-point correction 0.209700 Eh
Thermal correction to Energy 0.221580 Eh
Thermal correction to Enthalpy 0.222524 Eh
Thermal correction to Gibbs Free Energy 0.171354 Eh
Sum of electronic and zero-point Energies -576.830142 Eh
Sum of electronic and thermal Energies -576.818262 Eh
Sum of electronic and thermal Enthalpies -576.817318 Eh
Sum of electronic and thermal Free Energies -576.868488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5581 -1.4668 1.6759 3.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2008 -72.9494 -87.5042 -6.1699 4.6114 3.1778

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