GENERAL INFO

Title: 000091358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 O 5
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: -1662.24913926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8985 -5.1995 -1.7687 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3786 -125.8547 -169.7117 19.0288 10.3084 -6.9409

JOB |

Energies

Energy Value Units
SCF Done: -1662.24912647 Eh
Zero-point correction 0.338536 Eh
Thermal correction to Energy 0.364182 Eh
Thermal correction to Enthalpy 0.365126 Eh
Thermal correction to Gibbs Free Energy 0.281594 Eh
Sum of electronic and zero-point Energies -1661.910591 Eh
Sum of electronic and thermal Energies -1661.884945 Eh
Sum of electronic and thermal Enthalpies -1661.884001 Eh
Sum of electronic and thermal Free Energies -1661.967532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8000 5.1850 1.9598 6.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9388 -125.6121 -169.5371 -17.5942 -9.9438 -4.5175

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