GENERAL INFO

Title: 000295038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.32323832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0660 4.5479 0.3330 5.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7365 -102.9994 -125.8836 7.0421 0.2235 1.5275

JOB |

Energies

Energy Value Units
SCF Done: -1224.32323919 Eh
Zero-point correction 0.266707 Eh
Thermal correction to Energy 0.284672 Eh
Thermal correction to Enthalpy 0.285616 Eh
Thermal correction to Gibbs Free Energy 0.217066 Eh
Sum of electronic and zero-point Energies -1224.056532 Eh
Sum of electronic and thermal Energies -1224.038568 Eh
Sum of electronic and thermal Enthalpies -1224.037623 Eh
Sum of electronic and thermal Free Energies -1224.106173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1194 4.5118 0.3267 5.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5558 -102.2853 -125.8968 4.8632 0.1343 1.4631

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