GENERAL INFO

Title: 000097040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62061
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: -767.339633083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 1.5384 0.0572 1.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9692 -100.3419 -116.4801 -6.3531 -2.4747 1.2999

JOB |

Energies

Energy Value Units
SCF Done: -767.339641176 Eh
Zero-point correction 0.240606 Eh
Thermal correction to Energy 0.254375 Eh
Thermal correction to Enthalpy 0.255320 Eh
Thermal correction to Gibbs Free Energy 0.200552 Eh
Sum of electronic and zero-point Energies -767.099035 Eh
Sum of electronic and thermal Energies -767.085266 Eh
Sum of electronic and thermal Enthalpies -767.084322 Eh
Sum of electronic and thermal Free Energies -767.139089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5326 1.5565 0.0634 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3640 -99.9100 -116.5374 -6.6638 -1.9742 1.3845

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