GENERAL INFO

Title: 000213954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21ClN2O2
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: -1759.68439183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7963 -1.6520 4.0257 4.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2567 -172.2660 -210.3222 -9.9304 6.6572 -18.9961

JOB |

Energies

Energy Value Units
SCF Done: -1759.68442324 Eh
Zero-point correction 0.408647 Eh
Thermal correction to Energy 0.434816 Eh
Thermal correction to Enthalpy 0.435760 Eh
Thermal correction to Gibbs Free Energy 0.350157 Eh
Sum of electronic and zero-point Energies -1759.275776 Eh
Sum of electronic and thermal Energies -1759.249608 Eh
Sum of electronic and thermal Enthalpies -1759.248663 Eh
Sum of electronic and thermal Free Energies -1759.334266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6767 -1.5225 4.0975 4.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3923 -170.6901 -212.0016 -9.8542 2.2720 -19.0872

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