GENERAL INFO

Title: 3_E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501097
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: -781.586587436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0083 -1.9283 -1.2604 8.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2335 -105.2103 -111.6063 -4.8808 -4.0218 1.8909

JOB |

Energies

Energy Value Units
SCF Done: -781.586587436 Eh
Zero-point correction 0.493637 Eh
Thermal correction to Energy 0.513795 Eh
Thermal correction to Enthalpy 0.514739 Eh
Thermal correction to Gibbs Free Energy 0.448703 Eh
Sum of electronic and zero-point Energies -781.092950 Eh
Sum of electronic and thermal Energies -781.072792 Eh
Sum of electronic and thermal Enthalpies -781.071848 Eh
Sum of electronic and thermal Free Energies -781.137884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0083 -1.9283 -1.2604 8.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2335 -105.2104 -111.6063 -4.8808 -4.0218 1.8909

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