GENERAL INFO

Title: 000148677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1393.27818323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6108 -0.1979 2.5617 3.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4755 -132.1533 -125.0254 2.2047 -21.4088 -0.9858

JOB |

Energies

Energy Value Units
SCF Done: -1393.27822889 Eh
Zero-point correction 0.240635 Eh
Thermal correction to Energy 0.259374 Eh
Thermal correction to Enthalpy 0.260318 Eh
Thermal correction to Gibbs Free Energy 0.190460 Eh
Sum of electronic and zero-point Energies -1393.037594 Eh
Sum of electronic and thermal Energies -1393.018855 Eh
Sum of electronic and thermal Enthalpies -1393.017911 Eh
Sum of electronic and thermal Free Energies -1393.087769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7456 -2.4252 -0.0006 3.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6330 -123.0387 -132.2946 -21.0435 0.0418 -0.0007

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