GENERAL INFO

Title: 000150756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99741
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: -920.781201909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6189 1.3817 0.0003 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1743 -119.4660 -142.6411 -7.3268 -0.0059 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -920.781217071 Eh
Zero-point correction 0.287470 Eh
Thermal correction to Energy 0.303855 Eh
Thermal correction to Enthalpy 0.304800 Eh
Thermal correction to Gibbs Free Energy 0.243675 Eh
Sum of electronic and zero-point Energies -920.493747 Eh
Sum of electronic and thermal Energies -920.477362 Eh
Sum of electronic and thermal Enthalpies -920.476417 Eh
Sum of electronic and thermal Free Energies -920.537542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5880 1.3951 0.0003 1.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5585 -119.0793 -142.6424 -7.5641 -0.0059 0.0013

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