GENERAL INFO

Title: 000002880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 1
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: -1338.40635980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0872 -4.8671 2.1412 5.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6381 -131.1789 -136.2077 -5.7633 6.2268 12.2950

JOB |

Energies

Energy Value Units
SCF Done: -1338.40635806 Eh
Zero-point correction 0.282726 Eh
Thermal correction to Energy 0.301692 Eh
Thermal correction to Enthalpy 0.302636 Eh
Thermal correction to Gibbs Free Energy 0.233109 Eh
Sum of electronic and zero-point Energies -1338.123632 Eh
Sum of electronic and thermal Energies -1338.104666 Eh
Sum of electronic and thermal Enthalpies -1338.103722 Eh
Sum of electronic and thermal Free Energies -1338.173249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4546 -4.5319 2.4627 5.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7124 -127.4940 -137.3141 -4.6099 7.4333 10.3909

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