GENERAL INFO

Title: 000175342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 4 O 1
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: -1371.64791480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5270 2.1723 -0.2456 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4914 -139.8161 -144.6911 12.4018 -11.7057 1.2687

JOB |

Energies

Energy Value Units
SCF Done: -1371.64792795 Eh
Zero-point correction 0.278793 Eh
Thermal correction to Energy 0.300033 Eh
Thermal correction to Enthalpy 0.300977 Eh
Thermal correction to Gibbs Free Energy 0.225704 Eh
Sum of electronic and zero-point Energies -1371.369135 Eh
Sum of electronic and thermal Energies -1371.347895 Eh
Sum of electronic and thermal Enthalpies -1371.346951 Eh
Sum of electronic and thermal Free Energies -1371.422224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4127 -1.1274 -2.1283 5.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9497 -143.7646 -140.5506 -2.9083 17.4705 3.9639

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