GENERAL INFO

Title: 000161984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 4 O 2
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: -1526.53827084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -1.1531 -3.6680 7.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9692 -156.8260 -141.7276 -2.3750 -5.9747 -12.4839

JOB |

Energies

Energy Value Units
SCF Done: -1526.53818594 Eh
Zero-point correction 0.365161 Eh
Thermal correction to Energy 0.389521 Eh
Thermal correction to Enthalpy 0.390466 Eh
Thermal correction to Gibbs Free Energy 0.306827 Eh
Sum of electronic and zero-point Energies -1526.173025 Eh
Sum of electronic and thermal Energies -1526.148665 Eh
Sum of electronic and thermal Enthalpies -1526.147720 Eh
Sum of electronic and thermal Free Energies -1526.231359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1260 -3.7115 -3.1037 7.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5074 -140.6934 -160.5857 -6.0800 2.9453 10.8695

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