GENERAL INFO

Title: 000185393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1613.36521849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5192 2.3518 0.2255 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5289 -179.3042 -166.7537 -16.5095 8.5405 -2.9644

JOB |

Energies

Energy Value Units
SCF Done: -1613.36507614 Eh
Zero-point correction 0.494612 Eh
Thermal correction to Energy 0.523394 Eh
Thermal correction to Enthalpy 0.524338 Eh
Thermal correction to Gibbs Free Energy 0.427747 Eh
Sum of electronic and zero-point Energies -1612.870464 Eh
Sum of electronic and thermal Energies -1612.841682 Eh
Sum of electronic and thermal Enthalpies -1612.840738 Eh
Sum of electronic and thermal Free Energies -1612.937329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5828 -2.3113 0.2100 2.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2204 -177.9998 -166.5183 14.7576 -11.4145 -0.7252

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