GENERAL INFO

Title: 000185514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.394054689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4034 -3.1863 -0.0349 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1679 -120.9053 -128.0178 -5.2924 5.4123 -1.9354

JOB |

Energies

Energy Value Units
SCF Done: -860.394175899 Eh
Zero-point correction 0.330841 Eh
Thermal correction to Energy 0.347679 Eh
Thermal correction to Enthalpy 0.348623 Eh
Thermal correction to Gibbs Free Energy 0.286700 Eh
Sum of electronic and zero-point Energies -860.063335 Eh
Sum of electronic and thermal Energies -860.046497 Eh
Sum of electronic and thermal Enthalpies -860.045553 Eh
Sum of electronic and thermal Free Energies -860.107476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5044 -3.0583 -0.3254 4.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4739 -120.6192 -128.7324 -7.1439 3.7591 -0.8910

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