GENERAL INFO

Title: 000279666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3
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: -672.469764763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 0.3674 0.5662 0.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9723 -96.0760 -96.3329 0.7039 -0.8595 1.6107

JOB |

Energies

Energy Value Units
SCF Done: -672.469737190 Eh
Zero-point correction 0.339298 Eh
Thermal correction to Energy 0.358082 Eh
Thermal correction to Enthalpy 0.359027 Eh
Thermal correction to Gibbs Free Energy 0.288837 Eh
Sum of electronic and zero-point Energies -672.130440 Eh
Sum of electronic and thermal Energies -672.111655 Eh
Sum of electronic and thermal Enthalpies -672.110711 Eh
Sum of electronic and thermal Free Energies -672.180900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0564 0.4269 0.5336 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0385 -95.6416 -96.6959 1.1539 -0.6534 1.5129

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