GENERAL INFO

Title: 000044375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28768
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: -771.902784589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7145 -0.6932 0.0042 0.9955

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2029 -103.5008 -122.2702 -2.0714 0.1625 0.2048

JOB |

Energies

Energy Value Units
SCF Done: -771.902766315 Eh
Zero-point correction 0.317059 Eh
Thermal correction to Energy 0.332077 Eh
Thermal correction to Enthalpy 0.333021 Eh
Thermal correction to Gibbs Free Energy 0.275494 Eh
Sum of electronic and zero-point Energies -771.585707 Eh
Sum of electronic and thermal Energies -771.570690 Eh
Sum of electronic and thermal Enthalpies -771.569745 Eh
Sum of electronic and thermal Free Energies -771.627272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6934 0.7143 0.0052 0.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2133 -103.6247 -122.2702 -2.1886 -0.1551 -0.1884

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