GENERAL INFO

Title: 000265867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO2
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: -1319.07807454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8623 -3.0294 0.8931 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2619 -139.6572 -126.8526 -7.6166 2.9174 4.4312

JOB |

Energies

Energy Value Units
SCF Done: -1319.07807586 Eh
Zero-point correction 0.243438 Eh
Thermal correction to Energy 0.260420 Eh
Thermal correction to Enthalpy 0.261364 Eh
Thermal correction to Gibbs Free Energy 0.197532 Eh
Sum of electronic and zero-point Energies -1318.834638 Eh
Sum of electronic and thermal Energies -1318.817656 Eh
Sum of electronic and thermal Enthalpies -1318.816712 Eh
Sum of electronic and thermal Free Energies -1318.880544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6287 -3.0184 1.1014 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5011 -139.6747 -127.4352 4.0974 -2.4107 5.2969

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