GENERAL INFO

Title: 000089060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 3 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: -1237.96321221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4199 0.2006 -0.9201 1.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9103 -116.0872 -116.3143 13.4947 1.6239 1.3953

JOB |

Energies

Energy Value Units
SCF Done: -1237.96320668 Eh
Zero-point correction 0.211771 Eh
Thermal correction to Energy 0.227080 Eh
Thermal correction to Enthalpy 0.228024 Eh
Thermal correction to Gibbs Free Energy 0.168196 Eh
Sum of electronic and zero-point Energies -1237.751435 Eh
Sum of electronic and thermal Energies -1237.736127 Eh
Sum of electronic and thermal Enthalpies -1237.735183 Eh
Sum of electronic and thermal Free Energies -1237.795011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 -0.1051 0.9726 1.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3825 -114.0086 -117.2444 -13.7476 -1.5049 -1.4132

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