GENERAL INFO

Title: 000148653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 N 1 O 5
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: -1849.17742705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1288 1.0243 3.1879 5.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7851 -127.8557 -130.4990 1.4722 -1.4880 -5.1447

JOB |

Energies

Energy Value Units
SCF Done: -1849.17745357 Eh
Zero-point correction 0.176137 Eh
Thermal correction to Energy 0.194801 Eh
Thermal correction to Enthalpy 0.195746 Eh
Thermal correction to Gibbs Free Energy 0.125668 Eh
Sum of electronic and zero-point Energies -1849.001316 Eh
Sum of electronic and thermal Energies -1848.982652 Eh
Sum of electronic and thermal Enthalpies -1848.981708 Eh
Sum of electronic and thermal Free Energies -1849.051785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1252 -1.0968 -3.1681 5.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9097 -126.9555 -130.2153 0.9421 0.9877 -4.6989

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