GENERAL INFO

Title: 000226959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClNO4
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: -1468.12859608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2962 -0.6566 0.3344 1.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4879 -142.0129 -141.1014 -6.0884 1.1331 0.4314

JOB |

Energies

Energy Value Units
SCF Done: -1468.12859263 Eh
Zero-point correction 0.229055 Eh
Thermal correction to Energy 0.247725 Eh
Thermal correction to Enthalpy 0.248669 Eh
Thermal correction to Gibbs Free Energy 0.179383 Eh
Sum of electronic and zero-point Energies -1467.899538 Eh
Sum of electronic and thermal Energies -1467.880867 Eh
Sum of electronic and thermal Enthalpies -1467.879923 Eh
Sum of electronic and thermal Free Energies -1467.949210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 0.6517 0.1176 1.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9424 -141.4364 -140.9596 -9.5301 0.5800 -0.2001

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