GENERAL INFO

Title: 000288810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16ClN
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: -1247.30784802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7333 1.7994 -0.3211 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7262 -116.7828 -134.4099 -3.7408 -0.1493 -1.5571

JOB |

Energies

Energy Value Units
SCF Done: -1247.30784464 Eh
Zero-point correction 0.292407 Eh
Thermal correction to Energy 0.309537 Eh
Thermal correction to Enthalpy 0.310482 Eh
Thermal correction to Gibbs Free Energy 0.248055 Eh
Sum of electronic and zero-point Energies -1247.015438 Eh
Sum of electronic and thermal Energies -1246.998307 Eh
Sum of electronic and thermal Enthalpies -1246.997363 Eh
Sum of electronic and thermal Free Energies -1247.059790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 -1.8015 -0.3019 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9982 -117.1394 -134.3934 -4.0379 0.0192 1.5470

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