GENERAL INFO

Title: 000298388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO5
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: -1427.95306292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3393 -0.5808 -0.3817 5.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9880 -122.3605 -127.5399 5.4046 9.4981 -5.1484

JOB |

Energies

Energy Value Units
SCF Done: -1427.95302860 Eh
Zero-point correction 0.193590 Eh
Thermal correction to Energy 0.211259 Eh
Thermal correction to Enthalpy 0.212204 Eh
Thermal correction to Gibbs Free Energy 0.145172 Eh
Sum of electronic and zero-point Energies -1427.759439 Eh
Sum of electronic and thermal Energies -1427.741769 Eh
Sum of electronic and thermal Enthalpies -1427.740825 Eh
Sum of electronic and thermal Free Energies -1427.807856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2435 -1.2004 -0.2387 5.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2634 -121.3798 -127.8248 6.4101 9.4534 -4.3699

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