GENERAL INFO

Title: 000037099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23395
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: -846.821290221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 0.0000 0.0042 0.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6468 -109.2748 -136.6703 0.0001 0.0137 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -846.821290219 Eh
Zero-point correction 0.306151 Eh
Thermal correction to Energy 0.321811 Eh
Thermal correction to Enthalpy 0.322755 Eh
Thermal correction to Gibbs Free Energy 0.263381 Eh
Sum of electronic and zero-point Energies -846.515139 Eh
Sum of electronic and thermal Energies -846.499480 Eh
Sum of electronic and thermal Enthalpies -846.498535 Eh
Sum of electronic and thermal Free Energies -846.557909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0308 0.0000 0.0042 0.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6483 -109.2749 -136.6703 0.0001 -0.0136 -0.0034

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