GENERAL INFO

Title: 000048034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.514776640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 -0.3936 -0.0664 0.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2293 -100.6768 -123.1549 1.4875 -0.1147 0.4914

JOB |

Energies

Energy Value Units
SCF Done: -769.514782413 Eh
Zero-point correction 0.272154 Eh
Thermal correction to Energy 0.285895 Eh
Thermal correction to Enthalpy 0.286839 Eh
Thermal correction to Gibbs Free Energy 0.232351 Eh
Sum of electronic and zero-point Energies -769.242629 Eh
Sum of electronic and thermal Energies -769.228887 Eh
Sum of electronic and thermal Enthalpies -769.227943 Eh
Sum of electronic and thermal Free Energies -769.282431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 0.3666 0.0643 0.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2279 -100.7849 -123.1591 -1.3268 0.1261 0.3965

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