GENERAL INFO

Title: 000164859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 1 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: -1587.13100817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6677 0.3566 1.2666 2.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5464 -161.9085 -152.1136 2.2411 2.6575 1.3039

JOB |

Energies

Energy Value Units
SCF Done: -1587.13099890 Eh
Zero-point correction 0.334085 Eh
Thermal correction to Energy 0.358695 Eh
Thermal correction to Enthalpy 0.359639 Eh
Thermal correction to Gibbs Free Energy 0.278341 Eh
Sum of electronic and zero-point Energies -1586.796914 Eh
Sum of electronic and thermal Energies -1586.772304 Eh
Sum of electronic and thermal Enthalpies -1586.771360 Eh
Sum of electronic and thermal Free Energies -1586.852658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6552 -0.3360 1.2883 2.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0384 -161.9275 -152.2446 2.2361 -2.7388 -1.3726

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