GENERAL INFO

Title: Triene5_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280455
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H30
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -780.029470560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3221 0.9358 -0.0578 0.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0682 -126.4155 -126.2331 2.2317 0.0342 1.8434

JOB |

Energies

Energy Value Units
SCF Done: -780.029470560 Eh
Zero-point correction 0.457442 Eh
Thermal correction to Energy 0.477389 Eh
Thermal correction to Enthalpy 0.478333 Eh
Thermal correction to Gibbs Free Energy 0.409691 Eh
Sum of electronic and zero-point Energies -779.572028 Eh
Sum of electronic and thermal Energies -779.552082 Eh
Sum of electronic and thermal Enthalpies -779.551138 Eh
Sum of electronic and thermal Free Energies -779.619780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3221 0.9358 -0.0578 0.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0682 -126.4155 -126.2331 2.2317 0.0342 1.8434

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