GENERAL INFO

Title: 000058277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -439.313615289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2334 0.2668 0.3918 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6470 -61.5461 -63.0499 -4.8355 3.2988 0.5187

JOB |

Energies

Energy Value Units
SCF Done: -439.313593284 Eh
Zero-point correction 0.216144 Eh
Thermal correction to Energy 0.228559 Eh
Thermal correction to Enthalpy 0.229503 Eh
Thermal correction to Gibbs Free Energy 0.175698 Eh
Sum of electronic and zero-point Energies -439.097449 Eh
Sum of electronic and thermal Energies -439.085034 Eh
Sum of electronic and thermal Enthalpies -439.084090 Eh
Sum of electronic and thermal Free Energies -439.137895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2223 0.0945 0.5152 2.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0481 -62.1618 -62.3066 -5.8056 1.5908 0.7702

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