GENERAL INFO

Title: 000070570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 1 N 3 O 3
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: -1310.84315746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3399 4.3084 -0.5901 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6354 -120.9359 -121.6744 -19.3202 -16.3358 -1.1114

JOB |

Energies

Energy Value Units
SCF Done: -1310.84313571 Eh
Zero-point correction 0.183984 Eh
Thermal correction to Energy 0.200008 Eh
Thermal correction to Enthalpy 0.200953 Eh
Thermal correction to Gibbs Free Energy 0.137675 Eh
Sum of electronic and zero-point Energies -1310.659151 Eh
Sum of electronic and thermal Energies -1310.643127 Eh
Sum of electronic and thermal Enthalpies -1310.642183 Eh
Sum of electronic and thermal Free Energies -1310.705461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9577 3.6546 -2.6822 4.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7994 -118.1556 -120.2506 -26.8790 -3.8676 -0.9583

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