GENERAL INFO

Title: 000178287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 O 3
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: -1585.60354301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5766 -0.7997 -3.7824 6.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0420 -153.3016 -169.3284 9.1974 17.6394 2.6627

JOB |

Energies

Energy Value Units
SCF Done: -1585.60357331 Eh
Zero-point correction 0.378388 Eh
Thermal correction to Energy 0.404586 Eh
Thermal correction to Enthalpy 0.405530 Eh
Thermal correction to Gibbs Free Energy 0.319147 Eh
Sum of electronic and zero-point Energies -1585.225185 Eh
Sum of electronic and thermal Energies -1585.198988 Eh
Sum of electronic and thermal Enthalpies -1585.198044 Eh
Sum of electronic and thermal Free Energies -1585.284426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6705 -0.7489 3.6512 6.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9714 -149.9585 -170.9397 -11.2555 16.2433 -1.3248

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