GENERAL INFO

Title: tsC+D+IRCP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330987
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: -781.585497606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5225 -0.9618 0.6776 2.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3654 -109.5446 -114.9327 1.9337 -2.4988 2.5204

JOB |

Energies

Energy Value Units
SCF Done: -781.585497606 Eh
Zero-point correction 0.489318 Eh
Thermal correction to Energy 0.511144 Eh
Thermal correction to Enthalpy 0.512088 Eh
Thermal correction to Gibbs Free Energy 0.440925 Eh
Sum of electronic and zero-point Energies -781.096180 Eh
Sum of electronic and thermal Energies -781.074354 Eh
Sum of electronic and thermal Enthalpies -781.073409 Eh
Sum of electronic and thermal Free Energies -781.144573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5225 -0.9618 0.6776 2.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3654 -109.5446 -114.9327 1.9337 -2.4988 2.5204

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