GENERAL INFO

Title: 000056872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 Cl 1 N 2 O 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: -1574.15269119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6539 -4.4640 -1.6584 7.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2583 -167.6287 -167.8439 -11.3463 -0.7152 -5.3050

JOB |

Energies

Energy Value Units
SCF Done: -1574.15263189 Eh
Zero-point correction 0.465309 Eh
Thermal correction to Energy 0.493506 Eh
Thermal correction to Enthalpy 0.494450 Eh
Thermal correction to Gibbs Free Energy 0.399602 Eh
Sum of electronic and zero-point Energies -1573.687323 Eh
Sum of electronic and thermal Energies -1573.659126 Eh
Sum of electronic and thermal Enthalpies -1573.658182 Eh
Sum of electronic and thermal Free Energies -1573.753030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4900 -4.6206 1.7781 7.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2144 -167.4104 -169.4977 9.4188 -3.7941 6.2325

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