GENERAL INFO

Title: 000042634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 Cl 1 N 2 O 4
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: -1910.02580770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9090 -1.3129 1.4620 2.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2791 -197.3356 -200.7297 3.2939 -2.4237 -4.5277

JOB |

Energies

Energy Value Units
SCF Done: -1910.02579332 Eh
Zero-point correction 0.415209 Eh
Thermal correction to Energy 0.445126 Eh
Thermal correction to Enthalpy 0.446070 Eh
Thermal correction to Gibbs Free Energy 0.353180 Eh
Sum of electronic and zero-point Energies -1909.610584 Eh
Sum of electronic and thermal Energies -1909.580667 Eh
Sum of electronic and thermal Enthalpies -1909.579723 Eh
Sum of electronic and thermal Free Energies -1909.672613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 1.1147 1.7155 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8893 -199.6032 -198.7165 -1.1700 3.3002 4.3194

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