GENERAL INFO

Title: 000119309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16
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: -884.889377728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.4131 -0.0846 0.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6657 -111.8053 -143.4189 0.0001 -0.0005 -0.5767

JOB |

Energies

Energy Value Units
SCF Done: -884.889377725 Eh
Zero-point correction 0.311054 Eh
Thermal correction to Energy 0.327126 Eh
Thermal correction to Enthalpy 0.328070 Eh
Thermal correction to Gibbs Free Energy 0.267641 Eh
Sum of electronic and zero-point Energies -884.578323 Eh
Sum of electronic and thermal Energies -884.562252 Eh
Sum of electronic and thermal Enthalpies -884.561308 Eh
Sum of electronic and thermal Free Energies -884.621737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4131 0.0845 0.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6656 -111.8278 -143.4193 -0.0001 -0.0002 0.5679

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