GENERAL INFO

Title: 000232975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClN
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: -1091.47071067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1018 -0.8330 0.0008 0.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8539 -109.6340 -102.1433 4.6689 -0.0051 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1091.47071117 Eh
Zero-point correction 0.202433 Eh
Thermal correction to Energy 0.214650 Eh
Thermal correction to Enthalpy 0.215594 Eh
Thermal correction to Gibbs Free Energy 0.163115 Eh
Sum of electronic and zero-point Energies -1091.268278 Eh
Sum of electronic and thermal Energies -1091.256061 Eh
Sum of electronic and thermal Enthalpies -1091.255117 Eh
Sum of electronic and thermal Free Energies -1091.307597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 0.8331 0.0000 0.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8531 -109.9865 -102.1433 4.6942 -0.0001 0.0040

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