GENERAL INFO

Title: 000214677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127851
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: -1147.92297184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8566 4.6153 -2.7948 6.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2853 -122.8368 -108.4049 -6.0100 0.3056 6.5942

JOB |

Energies

Energy Value Units
SCF Done: -1147.92297594 Eh
Zero-point correction 0.238450 Eh
Thermal correction to Energy 0.254951 Eh
Thermal correction to Enthalpy 0.255896 Eh
Thermal correction to Gibbs Free Energy 0.194221 Eh
Sum of electronic and zero-point Energies -1147.684526 Eh
Sum of electronic and thermal Energies -1147.668025 Eh
Sum of electronic and thermal Enthalpies -1147.667080 Eh
Sum of electronic and thermal Free Energies -1147.728755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9588 -4.0918 -3.4008 6.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4559 -121.4275 -109.3968 -4.3236 -1.4137 -7.7088

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