GENERAL INFO

Title: 000047938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1584.92143389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0401 -3.3830 -0.8148 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2946 -140.0032 -151.7559 -15.6349 -4.3318 -6.7389

JOB |

Energies

Energy Value Units
SCF Done: -1584.92143204 Eh
Zero-point correction 0.303656 Eh
Thermal correction to Energy 0.326153 Eh
Thermal correction to Enthalpy 0.327097 Eh
Thermal correction to Gibbs Free Energy 0.248938 Eh
Sum of electronic and zero-point Energies -1584.617776 Eh
Sum of electronic and thermal Energies -1584.595279 Eh
Sum of electronic and thermal Enthalpies -1584.594335 Eh
Sum of electronic and thermal Free Energies -1584.672494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7914 3.1604 -1.8894 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0134 -134.6431 -157.0361 -9.2953 10.4170 -0.1035

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