GENERAL INFO

Title: 000137054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71307
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: -771.860011157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 -0.0406 -0.0666 0.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4080 -114.2923 -111.5379 3.7573 4.6429 -2.2602

JOB |

Energies

Energy Value Units
SCF Done: -771.860060543 Eh
Zero-point correction 0.313856 Eh
Thermal correction to Energy 0.330358 Eh
Thermal correction to Enthalpy 0.331302 Eh
Thermal correction to Gibbs Free Energy 0.267125 Eh
Sum of electronic and zero-point Energies -771.546204 Eh
Sum of electronic and thermal Energies -771.529702 Eh
Sum of electronic and thermal Enthalpies -771.528758 Eh
Sum of electronic and thermal Free Energies -771.592936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 0.0484 0.0640 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8329 -115.1429 -111.2557 -3.6288 -4.2590 -2.4316

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