GENERAL INFO

Title: 000160247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -1510.80762848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6891 0.4208 3.4828 3.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2624 -167.7388 -151.0676 6.6958 -2.6187 -6.3989

JOB |

Energies

Energy Value Units
SCF Done: -1510.80754431 Eh
Zero-point correction 0.309347 Eh
Thermal correction to Energy 0.331519 Eh
Thermal correction to Enthalpy 0.332464 Eh
Thermal correction to Gibbs Free Energy 0.254669 Eh
Sum of electronic and zero-point Energies -1510.498197 Eh
Sum of electronic and thermal Energies -1510.476025 Eh
Sum of electronic and thermal Enthalpies -1510.475081 Eh
Sum of electronic and thermal Free Energies -1510.552876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 0.4812 3.4941 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1776 -163.7913 -155.7706 7.6898 -0.4568 8.2125

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