GENERAL INFO

Title: 000207995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 Cl 1 N 1 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: -1709.15520569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8583 -3.8595 2.1817 5.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0052 -209.8908 -182.5033 -7.2855 8.4105 -1.0751

JOB |

Energies

Energy Value Units
SCF Done: -1709.15515567 Eh
Zero-point correction 0.480613 Eh
Thermal correction to Energy 0.508534 Eh
Thermal correction to Enthalpy 0.509479 Eh
Thermal correction to Gibbs Free Energy 0.416195 Eh
Sum of electronic and zero-point Energies -1708.674543 Eh
Sum of electronic and thermal Energies -1708.646621 Eh
Sum of electronic and thermal Enthalpies -1708.645677 Eh
Sum of electronic and thermal Free Energies -1708.738960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9763 -2.3254 -2.0906 5.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7705 -195.6126 -183.3028 20.3488 5.7658 5.6344

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