GENERAL INFO

Title: 000058614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 Cl 1 N 2 O 2
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: -1264.94668045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6281 1.4830 -0.2964 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4600 -125.1227 -123.0134 7.5193 -2.8661 0.4008

JOB |

Energies

Energy Value Units
SCF Done: -1264.94675045 Eh
Zero-point correction 0.330111 Eh
Thermal correction to Energy 0.350229 Eh
Thermal correction to Enthalpy 0.351173 Eh
Thermal correction to Gibbs Free Energy 0.278815 Eh
Sum of electronic and zero-point Energies -1264.616640 Eh
Sum of electronic and thermal Energies -1264.596522 Eh
Sum of electronic and thermal Enthalpies -1264.595577 Eh
Sum of electronic and thermal Free Energies -1264.667936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5059 -1.6379 -0.4808 3.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2896 -126.4694 -123.1116 -7.6053 0.6500 -1.2695

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