GENERAL INFO

Title: 000213396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28ClNO3
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: -1555.93250042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 2.0757 -3.5968 4.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0529 -162.8724 -166.3667 2.9071 -2.0832 2.1977

JOB |

Energies

Energy Value Units
SCF Done: -1555.93250290 Eh
Zero-point correction 0.446031 Eh
Thermal correction to Energy 0.473243 Eh
Thermal correction to Enthalpy 0.474187 Eh
Thermal correction to Gibbs Free Energy 0.386525 Eh
Sum of electronic and zero-point Energies -1555.486472 Eh
Sum of electronic and thermal Energies -1555.459260 Eh
Sum of electronic and thermal Enthalpies -1555.458316 Eh
Sum of electronic and thermal Free Energies -1555.545978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 3.5679 0.2294 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5007 -164.9199 -161.0873 0.4400 1.7289 0.6281

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