GENERAL INFO

Title: D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
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: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -781.591798484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9407 -5.4626 0.8025 8.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0464 -94.9637 -115.1683 -7.9412 0.4757 -0.1297

JOB |

Energies

Energy Value Units
SCF Done: -781.591798484 Eh
Zero-point correction 0.488427 Eh
Thermal correction to Energy 0.510223 Eh
Thermal correction to Enthalpy 0.511167 Eh
Thermal correction to Gibbs Free Energy 0.439753 Eh
Sum of electronic and zero-point Energies -781.103372 Eh
Sum of electronic and thermal Energies -781.081575 Eh
Sum of electronic and thermal Enthalpies -781.080631 Eh
Sum of electronic and thermal Free Energies -781.152046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9407 -5.4626 0.8025 8.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0463 -94.9637 -115.1683 -7.9412 0.4757 -0.1297

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