GENERAL INFO

Title: 000236047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18
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: -771.862733753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1432 0.0000 0.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3474 -113.5531 -102.5405 0.0003 -0.0045 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -771.862733754 Eh
Zero-point correction 0.313180 Eh
Thermal correction to Energy 0.328059 Eh
Thermal correction to Enthalpy 0.329003 Eh
Thermal correction to Gibbs Free Energy 0.269188 Eh
Sum of electronic and zero-point Energies -771.549553 Eh
Sum of electronic and thermal Energies -771.534675 Eh
Sum of electronic and thermal Enthalpies -771.533731 Eh
Sum of electronic and thermal Free Energies -771.593546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1432 0.0000 0.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3474 -113.5535 -102.5405 0.0000 0.0045 -0.0011

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