GENERAL INFO

Title: 000040265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25755
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: -771.883047048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7248 -0.0627 0.0320 0.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0500 -103.3249 -123.9287 -0.8662 0.4442 -1.3988

JOB |

Energies

Energy Value Units
SCF Done: -771.883044775 Eh
Zero-point correction 0.314983 Eh
Thermal correction to Energy 0.330977 Eh
Thermal correction to Enthalpy 0.331922 Eh
Thermal correction to Gibbs Free Energy 0.272427 Eh
Sum of electronic and zero-point Energies -771.568062 Eh
Sum of electronic and thermal Energies -771.552067 Eh
Sum of electronic and thermal Enthalpies -771.551123 Eh
Sum of electronic and thermal Free Energies -771.610618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7245 0.0653 0.0349 0.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1631 -103.3228 -123.9458 -0.9129 -0.3603 1.2884

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