GENERAL INFO

Title: 000132614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 N 3 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: -1314.30657410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 -1.9157 -0.9580 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2678 -121.5693 -125.4130 26.5546 5.0829 5.0994

JOB |

Energies

Energy Value Units
SCF Done: -1314.30659707 Eh
Zero-point correction 0.237018 Eh
Thermal correction to Energy 0.254791 Eh
Thermal correction to Enthalpy 0.255735 Eh
Thermal correction to Gibbs Free Energy 0.189922 Eh
Sum of electronic and zero-point Energies -1314.069579 Eh
Sum of electronic and thermal Energies -1314.051806 Eh
Sum of electronic and thermal Enthalpies -1314.050862 Eh
Sum of electronic and thermal Free Energies -1314.116675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 2.0082 0.7384 2.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0351 -119.5436 -126.5657 -27.9285 -1.6771 4.0400

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