GENERAL INFO

Title: 000194374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -967.744358561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2087 -5.2637 -1.3814 6.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7755 -120.7655 -124.1827 -2.5186 -10.1834 -7.7332

JOB |

Energies

Energy Value Units
SCF Done: -967.744293925 Eh
Zero-point correction 0.323672 Eh
Thermal correction to Energy 0.343589 Eh
Thermal correction to Enthalpy 0.344533 Eh
Thermal correction to Gibbs Free Energy 0.273595 Eh
Sum of electronic and zero-point Energies -967.420622 Eh
Sum of electronic and thermal Energies -967.400705 Eh
Sum of electronic and thermal Enthalpies -967.399761 Eh
Sum of electronic and thermal Free Energies -967.470699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 6.0520 -0.2811 6.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6436 -122.7878 -121.6222 4.8819 10.6197 -6.1919

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