GENERAL INFO

Title: tsD+E+IRCP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330978
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: -781.584840684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -3.4912 1.2757 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2245 -108.1502 -112.2618 2.3947 -0.0722 1.0540

JOB |

Energies

Energy Value Units
SCF Done: -781.584840684 Eh
Zero-point correction 0.489017 Eh
Thermal correction to Energy 0.511179 Eh
Thermal correction to Enthalpy 0.512123 Eh
Thermal correction to Gibbs Free Energy 0.439919 Eh
Sum of electronic and zero-point Energies -781.095823 Eh
Sum of electronic and thermal Energies -781.073661 Eh
Sum of electronic and thermal Enthalpies -781.072717 Eh
Sum of electronic and thermal Free Energies -781.144922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6386 -3.4912 1.2757 4.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2245 -108.1502 -112.2618 2.3947 -0.0722 1.0540

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