GENERAL INFO

Title: 7_C2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501108
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: -781.593513682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9827 -4.2413 0.3681 9.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1543 -101.9495 -116.5326 13.1275 -1.9675 -2.9033

JOB |

Energies

Energy Value Units
SCF Done: -781.593513682 Eh
Zero-point correction 0.492471 Eh
Thermal correction to Energy 0.513204 Eh
Thermal correction to Enthalpy 0.514148 Eh
Thermal correction to Gibbs Free Energy 0.445988 Eh
Sum of electronic and zero-point Energies -781.101043 Eh
Sum of electronic and thermal Energies -781.080310 Eh
Sum of electronic and thermal Enthalpies -781.079366 Eh
Sum of electronic and thermal Free Energies -781.147526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9827 -4.2413 0.3681 9.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1543 -101.9495 -116.5326 13.1275 -1.9675 -2.9033

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