GENERAL INFO

Title: 000120950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1183.83242235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -1.8900 4.9181 5.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5646 -114.3938 -115.5248 -19.0439 1.0193 4.2068

JOB |

Energies

Energy Value Units
SCF Done: -1183.83239463 Eh
Zero-point correction 0.217317 Eh
Thermal correction to Energy 0.232110 Eh
Thermal correction to Enthalpy 0.233054 Eh
Thermal correction to Gibbs Free Energy 0.173157 Eh
Sum of electronic and zero-point Energies -1183.615078 Eh
Sum of electronic and thermal Energies -1183.600285 Eh
Sum of electronic and thermal Enthalpies -1183.599340 Eh
Sum of electronic and thermal Free Energies -1183.659238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9294 -5.4520 -0.7976 5.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1583 -119.0501 -111.2554 10.0922 -15.6530 4.7273

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