GENERAL INFO

Title: 000207015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN3
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: -1203.19847820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5556 -5.2742 0.5068 5.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3434 -100.6034 -121.2937 3.9066 -0.8451 -2.2689

JOB |

Energies

Energy Value Units
SCF Done: -1203.19842461 Eh
Zero-point correction 0.255788 Eh
Thermal correction to Energy 0.272640 Eh
Thermal correction to Enthalpy 0.273585 Eh
Thermal correction to Gibbs Free Energy 0.209312 Eh
Sum of electronic and zero-point Energies -1202.942636 Eh
Sum of electronic and thermal Energies -1202.925784 Eh
Sum of electronic and thermal Enthalpies -1202.924840 Eh
Sum of electronic and thermal Free Energies -1202.989113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3513 4.9959 -0.0787 5.5221

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8512 -103.6984 -121.5501 8.3384 0.2779 -0.2539

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