GENERAL INFO

Title: 000066881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -519.088791709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2512 -1.0856 -0.1465 1.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1423 -74.3715 -74.8169 -1.5560 0.8694 -3.2060

JOB |

Energies

Energy Value Units
SCF Done: -519.088812388 Eh
Zero-point correction 0.298726 Eh
Thermal correction to Energy 0.312964 Eh
Thermal correction to Enthalpy 0.313908 Eh
Thermal correction to Gibbs Free Energy 0.258344 Eh
Sum of electronic and zero-point Energies -518.790086 Eh
Sum of electronic and thermal Energies -518.775848 Eh
Sum of electronic and thermal Enthalpies -518.774904 Eh
Sum of electronic and thermal Free Energies -518.830468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2513 -1.0819 -0.1721 1.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1161 -74.1972 -74.9746 -1.6304 0.8753 -3.1928

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