GENERAL INFO

Title: 000031053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1345.36756282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8324 -0.2987 2.1153 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6386 -144.4235 -136.5024 -0.1357 -7.2908 -2.0269

JOB |

Energies

Energy Value Units
SCF Done: -1345.36759665 Eh
Zero-point correction 0.402528 Eh
Thermal correction to Energy 0.424065 Eh
Thermal correction to Enthalpy 0.425009 Eh
Thermal correction to Gibbs Free Energy 0.351510 Eh
Sum of electronic and zero-point Energies -1344.965068 Eh
Sum of electronic and thermal Energies -1344.943532 Eh
Sum of electronic and thermal Enthalpies -1344.942588 Eh
Sum of electronic and thermal Free Energies -1345.016086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9755 0.3113 1.9800 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0951 -144.5108 -135.0337 -0.1623 5.3544 1.3834

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