GENERAL INFO

Title: 000270588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12O2
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: -842.328984264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3690 -2.2008 0.8156 2.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6852 -113.3681 -104.1427 2.8691 2.2844 3.2202

JOB |

Energies

Energy Value Units
SCF Done: -842.328997453 Eh
Zero-point correction 0.238930 Eh
Thermal correction to Energy 0.255823 Eh
Thermal correction to Enthalpy 0.256767 Eh
Thermal correction to Gibbs Free Energy 0.189357 Eh
Sum of electronic and zero-point Energies -842.090067 Eh
Sum of electronic and thermal Energies -842.073175 Eh
Sum of electronic and thermal Enthalpies -842.072231 Eh
Sum of electronic and thermal Free Energies -842.139641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3851 -1.7359 -1.5657 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3550 -110.3535 -107.5139 -2.8420 0.6851 -5.4844

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