GENERAL INFO

Title: 000129623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -914.894821529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2033 -0.0438 1.0079 3.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9627 -103.7918 -125.0846 11.7182 -3.2474 0.1090

JOB |

Energies

Energy Value Units
SCF Done: -914.894816875 Eh
Zero-point correction 0.348192 Eh
Thermal correction to Energy 0.370301 Eh
Thermal correction to Enthalpy 0.371245 Eh
Thermal correction to Gibbs Free Energy 0.292207 Eh
Sum of electronic and zero-point Energies -914.546625 Eh
Sum of electronic and thermal Energies -914.524516 Eh
Sum of electronic and thermal Enthalpies -914.523572 Eh
Sum of electronic and thermal Free Energies -914.602610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1794 -0.0377 -1.0813 3.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4644 -103.2761 -125.3539 -11.2697 3.5617 0.0059

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