GENERAL INFO

Title: 000009057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -846.831728591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3688 -0.6432 0.0272 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8569 -109.8763 -135.9447 1.4572 0.0216 -0.2587

JOB |

Energies

Energy Value Units
SCF Done: -846.831726317 Eh
Zero-point correction 0.306258 Eh
Thermal correction to Energy 0.321826 Eh
Thermal correction to Enthalpy 0.322770 Eh
Thermal correction to Gibbs Free Energy 0.263620 Eh
Sum of electronic and zero-point Energies -846.525468 Eh
Sum of electronic and thermal Energies -846.509901 Eh
Sum of electronic and thermal Enthalpies -846.508957 Eh
Sum of electronic and thermal Free Energies -846.568106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -0.6415 0.0267 0.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8676 -109.9262 -135.9452 1.4300 0.0159 -0.2348

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