GENERAL INFO

Title: 000167458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1482.96456423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9112 1.1586 -0.8172 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8950 -171.5128 -158.3748 2.8186 -5.5185 6.6939

JOB |

Energies

Energy Value Units
SCF Done: -1482.96451844 Eh
Zero-point correction 0.475566 Eh
Thermal correction to Energy 0.500066 Eh
Thermal correction to Enthalpy 0.501010 Eh
Thermal correction to Gibbs Free Energy 0.419431 Eh
Sum of electronic and zero-point Energies -1482.488953 Eh
Sum of electronic and thermal Energies -1482.464453 Eh
Sum of electronic and thermal Enthalpies -1482.463509 Eh
Sum of electronic and thermal Free Energies -1482.545088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0560 -1.0719 0.7593 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9102 -170.6764 -157.7600 -4.5813 6.1346 4.8893

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