GENERAL INFO

Title: 000294987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17ClN2O
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: -1263.56990716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6733 -1.4264 -0.3098 4.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3344 -127.8379 -121.6531 9.7976 2.6038 0.3867

JOB |

Energies

Energy Value Units
SCF Done: -1263.56983307 Eh
Zero-point correction 0.293820 Eh
Thermal correction to Energy 0.313243 Eh
Thermal correction to Enthalpy 0.314188 Eh
Thermal correction to Gibbs Free Energy 0.243211 Eh
Sum of electronic and zero-point Energies -1263.276013 Eh
Sum of electronic and thermal Energies -1263.256590 Eh
Sum of electronic and thermal Enthalpies -1263.255646 Eh
Sum of electronic and thermal Free Energies -1263.326622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4254 2.0894 0.1243 4.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7617 -125.1731 -121.9145 -10.5163 -2.8912 0.1498

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