GENERAL INFO

Title: 000291082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2
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: -1147.90971528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2264 -1.0978 1.4012 2.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2000 -126.4348 -104.1511 -4.5504 6.9429 -0.9305

JOB |

Energies

Energy Value Units
SCF Done: -1147.90970242 Eh
Zero-point correction 0.238155 Eh
Thermal correction to Energy 0.254502 Eh
Thermal correction to Enthalpy 0.255446 Eh
Thermal correction to Gibbs Free Energy 0.193048 Eh
Sum of electronic and zero-point Energies -1147.671548 Eh
Sum of electronic and thermal Energies -1147.655201 Eh
Sum of electronic and thermal Enthalpies -1147.654257 Eh
Sum of electronic and thermal Free Energies -1147.716655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0217 -1.0368 1.7217 2.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7969 -126.3140 -105.7705 -0.8268 6.9609 6.1508

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