GENERAL INFO

Title: 000016104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4
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: -1375.04783712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -0.7963 1.2231 1.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0597 -139.2638 -144.5346 -12.7269 4.1657 -12.9546

JOB |

Energies

Energy Value Units
SCF Done: -1375.04782068 Eh
Zero-point correction 0.336681 Eh
Thermal correction to Energy 0.356363 Eh
Thermal correction to Enthalpy 0.357308 Eh
Thermal correction to Gibbs Free Energy 0.288239 Eh
Sum of electronic and zero-point Energies -1374.711140 Eh
Sum of electronic and thermal Energies -1374.691457 Eh
Sum of electronic and thermal Enthalpies -1374.690513 Eh
Sum of electronic and thermal Free Energies -1374.759582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3114 0.7269 1.2787 1.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2088 -142.0976 -142.7973 -12.4108 -5.3463 12.5588

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