GENERAL INFO

Title: 000208037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 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: -1801.30791598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9648 1.0235 1.2356 5.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7574 -182.1087 -200.6854 -26.1343 25.2250 -3.5130

JOB |

Energies

Energy Value Units
SCF Done: -1801.30791273 Eh
Zero-point correction 0.481456 Eh
Thermal correction to Energy 0.510491 Eh
Thermal correction to Enthalpy 0.511435 Eh
Thermal correction to Gibbs Free Energy 0.417451 Eh
Sum of electronic and zero-point Energies -1800.826457 Eh
Sum of electronic and thermal Energies -1800.797422 Eh
Sum of electronic and thermal Enthalpies -1800.796478 Eh
Sum of electronic and thermal Free Energies -1800.890461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0198 0.5305 1.3220 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9997 -182.4463 -199.6385 -32.8822 14.2114 1.7879

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