GENERAL INFO

Title: 000039761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1375.54582721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6761 1.9395 1.2725 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6977 -120.6885 -133.7777 -13.0519 -12.9837 -11.5541

JOB |

Energies

Energy Value Units
SCF Done: -1375.54585317 Eh
Zero-point correction 0.281840 Eh
Thermal correction to Energy 0.301214 Eh
Thermal correction to Enthalpy 0.302158 Eh
Thermal correction to Gibbs Free Energy 0.233728 Eh
Sum of electronic and zero-point Energies -1375.264013 Eh
Sum of electronic and thermal Energies -1375.244639 Eh
Sum of electronic and thermal Enthalpies -1375.243695 Eh
Sum of electronic and thermal Free Energies -1375.312125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1824 -0.5209 1.0646 4.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7705 -116.8394 -132.0394 -0.5150 15.8385 7.0533

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