GENERAL INFO

Title: 000037741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 1 O 1
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: -1172.53613625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5710 3.2320 -0.0752 4.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7665 -110.2106 -116.4547 6.9845 3.4838 5.1841

JOB |

Energies

Energy Value Units
SCF Done: -1172.53612471 Eh
Zero-point correction 0.316622 Eh
Thermal correction to Energy 0.334894 Eh
Thermal correction to Enthalpy 0.335838 Eh
Thermal correction to Gibbs Free Energy 0.268085 Eh
Sum of electronic and zero-point Energies -1172.219503 Eh
Sum of electronic and thermal Energies -1172.201231 Eh
Sum of electronic and thermal Enthalpies -1172.200287 Eh
Sum of electronic and thermal Free Energies -1172.268040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8664 2.8728 0.0737 4.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2028 -108.1160 -116.2850 5.0302 3.4496 5.4003

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