GENERAL INFO

Title: 000037632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 5
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: -1467.15797532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0498 -5.0405 -1.2711 5.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3738 -176.8111 -146.4243 18.3465 0.4901 6.6560

JOB |

Energies

Energy Value Units
SCF Done: -1467.15793272 Eh
Zero-point correction 0.334040 Eh
Thermal correction to Energy 0.355553 Eh
Thermal correction to Enthalpy 0.356497 Eh
Thermal correction to Gibbs Free Energy 0.283023 Eh
Sum of electronic and zero-point Energies -1466.823893 Eh
Sum of electronic and thermal Energies -1466.802380 Eh
Sum of electronic and thermal Enthalpies -1466.801435 Eh
Sum of electronic and thermal Free Energies -1466.874909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 4.9027 1.7197 5.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5219 -178.9562 -145.3776 -19.2944 -1.7471 3.4867

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