GENERAL INFO

Title: 000028099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 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: -1011.75383350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2591 -2.0776 -3.2519 5.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1014 -87.6009 -87.8385 -5.6260 -0.1607 -5.1943

JOB |

Energies

Energy Value Units
SCF Done: -1011.75384126 Eh
Zero-point correction 0.206505 Eh
Thermal correction to Energy 0.219807 Eh
Thermal correction to Enthalpy 0.220752 Eh
Thermal correction to Gibbs Free Energy 0.164771 Eh
Sum of electronic and zero-point Energies -1011.547336 Eh
Sum of electronic and thermal Energies -1011.534034 Eh
Sum of electronic and thermal Enthalpies -1011.533090 Eh
Sum of electronic and thermal Free Energies -1011.589070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4789 -1.1754 3.4684 5.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7336 -84.4569 -89.6948 5.4238 -1.8157 3.8556

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