GENERAL INFO

Title: 000002856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 6 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: -1483.50764582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4454 2.0249 -1.7698 6.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2162 -144.4442 -154.0340 10.3038 -0.4825 13.4971

JOB |

Energies

Energy Value Units
SCF Done: -1483.50765151 Eh
Zero-point correction 0.338432 Eh
Thermal correction to Energy 0.361466 Eh
Thermal correction to Enthalpy 0.362410 Eh
Thermal correction to Gibbs Free Energy 0.282331 Eh
Sum of electronic and zero-point Energies -1483.169220 Eh
Sum of electronic and thermal Energies -1483.146186 Eh
Sum of electronic and thermal Enthalpies -1483.145241 Eh
Sum of electronic and thermal Free Energies -1483.225321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6250 -1.4910 -1.7371 6.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9296 -141.0907 -154.8451 10.5111 1.9357 -12.3976

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