GENERAL INFO

Title: 000037396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 Cl 1 N 1 O 3
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: -1554.77743992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3368 -3.0477 2.4274 3.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6530 -163.8773 -154.3805 11.8450 6.1971 -7.8116

JOB |

Energies

Energy Value Units
SCF Done: -1554.77738363 Eh
Zero-point correction 0.425325 Eh
Thermal correction to Energy 0.451786 Eh
Thermal correction to Enthalpy 0.452731 Eh
Thermal correction to Gibbs Free Energy 0.364011 Eh
Sum of electronic and zero-point Energies -1554.352059 Eh
Sum of electronic and thermal Energies -1554.325597 Eh
Sum of electronic and thermal Enthalpies -1554.324653 Eh
Sum of electronic and thermal Free Energies -1554.413373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 -2.8284 -2.6933 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8028 -163.6978 -153.1896 -11.6520 6.3431 6.8448

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