GENERAL INFO

Title: 000019529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 O 4
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: -1814.53609766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7271 -1.2413 -1.9317 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3322 -131.6197 -140.4512 35.1565 7.3992 -1.8277

JOB |

Energies

Energy Value Units
SCF Done: -1814.53609847 Eh
Zero-point correction 0.223358 Eh
Thermal correction to Energy 0.243107 Eh
Thermal correction to Enthalpy 0.244051 Eh
Thermal correction to Gibbs Free Energy 0.171011 Eh
Sum of electronic and zero-point Energies -1814.312740 Eh
Sum of electronic and thermal Energies -1814.292992 Eh
Sum of electronic and thermal Enthalpies -1814.292047 Eh
Sum of electronic and thermal Free Energies -1814.365087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7855 1.6357 1.5075 3.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0264 -130.5628 -138.1088 -35.0884 4.6847 -4.0472

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