GENERAL INFO

Title: 000259757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO
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: -1166.60704002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3371 2.3127 -0.0010 4.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4771 -100.1224 -117.0900 11.1542 -0.0037 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1166.60704826 Eh
Zero-point correction 0.206135 Eh
Thermal correction to Energy 0.220442 Eh
Thermal correction to Enthalpy 0.221386 Eh
Thermal correction to Gibbs Free Energy 0.162615 Eh
Sum of electronic and zero-point Energies -1166.400913 Eh
Sum of electronic and thermal Energies -1166.386607 Eh
Sum of electronic and thermal Enthalpies -1166.385662 Eh
Sum of electronic and thermal Free Energies -1166.444434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4196 2.1893 0.0004 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3867 -99.1174 -117.0905 -9.9585 -0.0004 -0.0007

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