GENERAL INFO

Title: C+
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330970
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: -781.577770887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6569 2.3948 0.0837 9.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5263 -108.1357 -114.5054 -11.7801 -4.8960 0.4056

JOB |

Energies

Energy Value Units
SCF Done: -781.577770887 Eh
Zero-point correction 0.488138 Eh
Thermal correction to Energy 0.510486 Eh
Thermal correction to Enthalpy 0.511430 Eh
Thermal correction to Gibbs Free Energy 0.438071 Eh
Sum of electronic and zero-point Energies -781.089633 Eh
Sum of electronic and thermal Energies -781.067285 Eh
Sum of electronic and thermal Enthalpies -781.066340 Eh
Sum of electronic and thermal Free Energies -781.139700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6569 2.3948 0.0837 9.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5262 -108.1357 -114.5054 -11.7801 -4.8960 0.4056

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