GENERAL INFO

Title: 000160274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 O 3
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: -1395.43401306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7938 -3.9580 -2.8473 5.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2324 -138.8204 -130.0673 -10.0503 1.8315 -4.3568

JOB |

Energies

Energy Value Units
SCF Done: -1395.43403448 Eh
Zero-point correction 0.269289 Eh
Thermal correction to Energy 0.288834 Eh
Thermal correction to Enthalpy 0.289778 Eh
Thermal correction to Gibbs Free Energy 0.218819 Eh
Sum of electronic and zero-point Energies -1395.164745 Eh
Sum of electronic and thermal Energies -1395.145201 Eh
Sum of electronic and thermal Enthalpies -1395.144257 Eh
Sum of electronic and thermal Free Energies -1395.215216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5496 -4.8757 -0.9026 5.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3269 -138.6449 -129.4862 8.2551 9.1971 -3.9484

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