GENERAL INFO

Title: 000077089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 Cl 1 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1427.46810197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8178 -0.4679 -0.5316 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4408 -154.5452 -160.0146 -10.0270 7.1228 -2.3723

JOB |

Energies

Energy Value Units
SCF Done: -1427.46805744 Eh
Zero-point correction 0.528856 Eh
Thermal correction to Energy 0.554697 Eh
Thermal correction to Enthalpy 0.555641 Eh
Thermal correction to Gibbs Free Energy 0.467969 Eh
Sum of electronic and zero-point Energies -1426.939202 Eh
Sum of electronic and thermal Energies -1426.913361 Eh
Sum of electronic and thermal Enthalpies -1426.912417 Eh
Sum of electronic and thermal Free Energies -1427.000088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8132 -0.5276 -0.4889 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7422 -153.8285 -159.5917 -9.3699 6.2113 -2.7804

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