GENERAL INFO

Title: 000025158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -990.987808283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -7.8958 0.1051 7.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7052 -140.0399 -118.9649 -0.0254 -2.0006 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -990.987701356 Eh
Zero-point correction 0.361469 Eh
Thermal correction to Energy 0.382758 Eh
Thermal correction to Enthalpy 0.383702 Eh
Thermal correction to Gibbs Free Energy 0.306215 Eh
Sum of electronic and zero-point Energies -990.626232 Eh
Sum of electronic and thermal Energies -990.604943 Eh
Sum of electronic and thermal Enthalpies -990.603999 Eh
Sum of electronic and thermal Free Energies -990.681486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0141 7.8968 0.0124 7.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0732 -140.5465 -119.5912 0.0223 2.1678 -0.0898

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