GENERAL INFO

Title: E+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330967
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
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: -781.592978494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3740 -2.9763 -0.1055 6.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2555 -108.4435 -113.1711 -5.4209 -2.3704 0.2408

JOB |

Energies

Energy Value Units
SCF Done: -781.592978494 Eh
Zero-point correction 0.490778 Eh
Thermal correction to Energy 0.512090 Eh
Thermal correction to Enthalpy 0.513034 Eh
Thermal correction to Gibbs Free Energy 0.443535 Eh
Sum of electronic and zero-point Energies -781.102200 Eh
Sum of electronic and thermal Energies -781.080889 Eh
Sum of electronic and thermal Enthalpies -781.079945 Eh
Sum of electronic and thermal Free Energies -781.149444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3740 -2.9763 -0.1055 6.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2555 -108.4435 -113.1711 -5.4209 -2.3704 0.2408

Report data Creative Commons License
This HTML file Creative Commons License