GENERAL INFO

Title: 000031034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1361.67035404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -4.0278 1.2345 4.3298

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7845 -130.4308 -140.3757 -7.3394 -9.1301 3.6868

JOB |

Energies

Energy Value Units
SCF Done: -1361.67032776 Eh
Zero-point correction 0.323128 Eh
Thermal correction to Energy 0.343091 Eh
Thermal correction to Enthalpy 0.344035 Eh
Thermal correction to Gibbs Free Energy 0.272694 Eh
Sum of electronic and zero-point Energies -1361.347200 Eh
Sum of electronic and thermal Energies -1361.327237 Eh
Sum of electronic and thermal Enthalpies -1361.326293 Eh
Sum of electronic and thermal Free Energies -1361.397634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3816 3.5008 -2.1403 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7124 -126.0470 -140.6819 5.7554 7.4120 3.1837

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