GENERAL INFO

Title: 000210714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H25ClN2O2
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: -1762.05426562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6779 -2.7478 0.0285 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6671 -170.3147 -195.5104 8.5933 9.5903 -3.9316

JOB |

Energies

Energy Value Units
SCF Done: -1762.05425747 Eh
Zero-point correction 0.453045 Eh
Thermal correction to Energy 0.480954 Eh
Thermal correction to Enthalpy 0.481898 Eh
Thermal correction to Gibbs Free Energy 0.390322 Eh
Sum of electronic and zero-point Energies -1761.601212 Eh
Sum of electronic and thermal Energies -1761.573304 Eh
Sum of electronic and thermal Enthalpies -1761.572360 Eh
Sum of electronic and thermal Free Energies -1761.663936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7748 -2.4925 0.1669 7.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0482 -171.1354 -194.9510 -12.0352 8.3662 4.0939

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