GENERAL INFO

Title: 000125330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 7
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: -1306.58400104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0990 1.3312 3.7073 3.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8583 -123.1494 -119.7152 -9.0129 -7.9595 -5.3571

JOB |

Energies

Energy Value Units
SCF Done: -1306.58394828 Eh
Zero-point correction 0.235221 Eh
Thermal correction to Energy 0.254384 Eh
Thermal correction to Enthalpy 0.255328 Eh
Thermal correction to Gibbs Free Energy 0.185587 Eh
Sum of electronic and zero-point Energies -1306.348727 Eh
Sum of electronic and thermal Energies -1306.329564 Eh
Sum of electronic and thermal Enthalpies -1306.328620 Eh
Sum of electronic and thermal Free Energies -1306.398362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6279 -3.5696 -1.5445 3.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8752 -123.1274 -115.9721 12.4705 -1.8519 2.6830

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