GENERAL INFO

Title: 000296319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25ClN2O
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: -1230.23321115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0904 0.3500 2.6225 4.8715

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2644 -122.4318 -126.0069 -7.6068 -4.7966 -6.7556

JOB |

Energies

Energy Value Units
SCF Done: -1230.23329272 Eh
Zero-point correction 0.375559 Eh
Thermal correction to Energy 0.397989 Eh
Thermal correction to Enthalpy 0.398933 Eh
Thermal correction to Gibbs Free Energy 0.322198 Eh
Sum of electronic and zero-point Energies -1229.857734 Eh
Sum of electronic and thermal Energies -1229.835304 Eh
Sum of electronic and thermal Enthalpies -1229.834360 Eh
Sum of electronic and thermal Free Energies -1229.911095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 -2.3766 0.9467 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5603 -120.3310 -126.0805 2.5011 -7.8223 5.3118

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