GENERAL INFO

Title: 3_D2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501096
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C20H33
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
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: -781.583288176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6687 2.1028 0.9155 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8517 -103.6660 -109.1104 5.2443 3.7879 2.2188

JOB |

Energies

Energy Value Units
SCF Done: -781.583288176 Eh
Zero-point correction 0.490737 Eh
Thermal correction to Energy 0.512065 Eh
Thermal correction to Enthalpy 0.513009 Eh
Thermal correction to Gibbs Free Energy 0.443826 Eh
Sum of electronic and zero-point Energies -781.092552 Eh
Sum of electronic and thermal Energies -781.071223 Eh
Sum of electronic and thermal Enthalpies -781.070279 Eh
Sum of electronic and thermal Free Energies -781.139463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6687 2.1028 0.9155 6.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8517 -103.6660 -109.1104 5.2443 3.7880 2.2188

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