GENERAL INFO

Title: 000055496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 1
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: -1338.45735051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7433 3.6410 3.5195 6.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6988 -145.3652 -127.9218 13.1233 -11.4734 -8.8018

JOB |

Energies

Energy Value Units
SCF Done: -1338.45738096 Eh
Zero-point correction 0.285742 Eh
Thermal correction to Energy 0.304312 Eh
Thermal correction to Enthalpy 0.305257 Eh
Thermal correction to Gibbs Free Energy 0.234315 Eh
Sum of electronic and zero-point Energies -1338.171639 Eh
Sum of electronic and thermal Energies -1338.153068 Eh
Sum of electronic and thermal Enthalpies -1338.152124 Eh
Sum of electronic and thermal Free Energies -1338.223066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7374 -4.3621 -2.5796 6.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5897 -146.3161 -122.2910 -8.9624 15.0795 -2.7198

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