GENERAL INFO

Title: 000154180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -920.781011452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5822 0.1043 0.0004 1.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5453 -115.5560 -142.6409 7.6098 -0.0053 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -920.781013602 Eh
Zero-point correction 0.287447 Eh
Thermal correction to Energy 0.303856 Eh
Thermal correction to Enthalpy 0.304800 Eh
Thermal correction to Gibbs Free Energy 0.243641 Eh
Sum of electronic and zero-point Energies -920.493566 Eh
Sum of electronic and thermal Energies -920.477157 Eh
Sum of electronic and thermal Enthalpies -920.476213 Eh
Sum of electronic and thermal Free Energies -920.537373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 0.1518 0.0004 1.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1892 -115.9866 -142.6423 7.0862 -0.0053 -0.0032

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