GENERAL INFO

Title: 000077617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58665
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: -920.781990517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4925 1.3315 -0.0087 2.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7160 -119.8488 -142.6435 -2.7243 -0.1846 -0.2408

JOB |

Energies

Energy Value Units
SCF Done: -920.781988609 Eh
Zero-point correction 0.286705 Eh
Thermal correction to Energy 0.303375 Eh
Thermal correction to Enthalpy 0.304319 Eh
Thermal correction to Gibbs Free Energy 0.242404 Eh
Sum of electronic and zero-point Energies -920.495283 Eh
Sum of electronic and thermal Energies -920.478614 Eh
Sum of electronic and thermal Enthalpies -920.477670 Eh
Sum of electronic and thermal Free Energies -920.539584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4787 -1.3467 0.0002 2.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8833 -119.7086 -142.6475 -2.9211 -0.0022 0.0033

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