GENERAL INFO

Title: 000153699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98093
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: -1814.51511857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4257 1.1349 -2.5152 3.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9531 -121.5270 -133.9678 -4.5435 -8.3209 6.4900

JOB |

Energies

Energy Value Units
SCF Done: -1814.51509914 Eh
Zero-point correction 0.222389 Eh
Thermal correction to Energy 0.242582 Eh
Thermal correction to Enthalpy 0.243526 Eh
Thermal correction to Gibbs Free Energy 0.170556 Eh
Sum of electronic and zero-point Energies -1814.292710 Eh
Sum of electronic and thermal Energies -1814.272517 Eh
Sum of electronic and thermal Enthalpies -1814.271573 Eh
Sum of electronic and thermal Free Energies -1814.344543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5746 1.6866 -2.0068 3.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6639 -126.6584 -128.7597 0.2874 -9.6111 9.6577

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