GENERAL INFO

Title: 000035810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -631.264315910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4646 -3.1331 -0.7097 6.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4571 -61.6037 -87.8861 -7.5481 -5.6050 7.3926

JOB |

Energies

Energy Value Units
SCF Done: -631.264260320 Eh
Zero-point correction 0.285368 Eh
Thermal correction to Energy 0.299321 Eh
Thermal correction to Enthalpy 0.300265 Eh
Thermal correction to Gibbs Free Energy 0.243418 Eh
Sum of electronic and zero-point Energies -630.978892 Eh
Sum of electronic and thermal Energies -630.964939 Eh
Sum of electronic and thermal Enthalpies -630.963995 Eh
Sum of electronic and thermal Free Energies -631.020842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6453 3.1695 -0.2875 7.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4741 -60.2853 -89.2519 -8.7356 5.1709 -3.7006

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