GENERAL INFO

Title: 000037015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -953.035680146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1845 -0.6959 -0.1721 2.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8458 -113.5798 -126.5543 -0.6111 -0.5613 -0.5246

JOB |

Energies

Energy Value Units
SCF Done: -953.035654818 Eh
Zero-point correction 0.356921 Eh
Thermal correction to Energy 0.378875 Eh
Thermal correction to Enthalpy 0.379819 Eh
Thermal correction to Gibbs Free Energy 0.303382 Eh
Sum of electronic and zero-point Energies -952.678734 Eh
Sum of electronic and thermal Energies -952.656780 Eh
Sum of electronic and thermal Enthalpies -952.655835 Eh
Sum of electronic and thermal Free Energies -952.732272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2235 -0.5529 0.1837 2.2986

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4524 -113.5240 -126.6010 0.2909 -0.8860 0.7969

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