GENERAL INFO

Title: 000274867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClNO
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: -1128.58642997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0326 3.6457 0.0034 7.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6519 -89.5253 -109.8014 6.5323 -0.0108 0.0612

JOB |

Energies

Energy Value Units
SCF Done: -1128.58641914 Eh
Zero-point correction 0.201570 Eh
Thermal correction to Energy 0.215200 Eh
Thermal correction to Enthalpy 0.216144 Eh
Thermal correction to Gibbs Free Energy 0.159802 Eh
Sum of electronic and zero-point Energies -1128.384849 Eh
Sum of electronic and thermal Energies -1128.371219 Eh
Sum of electronic and thermal Enthalpies -1128.370275 Eh
Sum of electronic and thermal Free Energies -1128.426617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8581 -3.9205 -0.0011 7.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7467 -90.8847 -109.8015 6.7771 0.0052 -0.0087

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