GENERAL INFO

Title: 000185814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -767.316278215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2793 -1.5013 0.1232 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1164 -92.8680 -115.2336 10.5753 -0.8538 -0.6416

JOB |

Energies

Energy Value Units
SCF Done: -767.316277260 Eh
Zero-point correction 0.239950 Eh
Thermal correction to Energy 0.253936 Eh
Thermal correction to Enthalpy 0.254880 Eh
Thermal correction to Gibbs Free Energy 0.199200 Eh
Sum of electronic and zero-point Energies -767.076327 Eh
Sum of electronic and thermal Energies -767.062341 Eh
Sum of electronic and thermal Enthalpies -767.061397 Eh
Sum of electronic and thermal Free Energies -767.117077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2678 -1.5362 0.0857 4.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9407 -92.8755 -115.2300 10.5536 -0.6972 -0.5571

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