GENERAL INFO

Title: 000042874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1356.17486308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8615 1.0974 -1.4201 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5468 -113.8676 -133.7014 2.4028 -2.1397 -0.0900

JOB |

Energies

Energy Value Units
SCF Done: -1356.17486465 Eh
Zero-point correction 0.241593 Eh
Thermal correction to Energy 0.259662 Eh
Thermal correction to Enthalpy 0.260606 Eh
Thermal correction to Gibbs Free Energy 0.193231 Eh
Sum of electronic and zero-point Energies -1355.933272 Eh
Sum of electronic and thermal Energies -1355.915203 Eh
Sum of electronic and thermal Enthalpies -1355.914259 Eh
Sum of electronic and thermal Free Energies -1355.981634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8693 -1.0859 1.4130 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6112 -114.2488 -133.7311 -2.4107 2.5611 0.3491

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