GENERAL INFO

Title: 000187956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18
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: -771.908288877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7436 -0.1199 0.0036 0.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5136 -105.0971 -125.2509 0.4335 -0.1096 -0.0733

JOB |

Energies

Energy Value Units
SCF Done: -771.908276053 Eh
Zero-point correction 0.314853 Eh
Thermal correction to Energy 0.330791 Eh
Thermal correction to Enthalpy 0.331735 Eh
Thermal correction to Gibbs Free Energy 0.273118 Eh
Sum of electronic and zero-point Energies -771.593423 Eh
Sum of electronic and thermal Energies -771.577485 Eh
Sum of electronic and thermal Enthalpies -771.576541 Eh
Sum of electronic and thermal Free Energies -771.635158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7460 -0.1045 -0.0004 0.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7382 -105.1237 -125.2516 0.3286 0.0016 -0.0002

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