GENERAL INFO

Title: 000088083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -520.235517042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 0.3031 1.1271 1.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8731 -75.2451 -76.1548 -5.6978 -3.8179 -2.8529

JOB |

Energies

Energy Value Units
SCF Done: -520.235490080 Eh
Zero-point correction 0.317884 Eh
Thermal correction to Energy 0.333305 Eh
Thermal correction to Enthalpy 0.334249 Eh
Thermal correction to Gibbs Free Energy 0.273589 Eh
Sum of electronic and zero-point Energies -519.917606 Eh
Sum of electronic and thermal Energies -519.902185 Eh
Sum of electronic and thermal Enthalpies -519.901241 Eh
Sum of electronic and thermal Free Energies -519.961901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 -0.3080 -1.1325 1.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1018 -76.4954 -75.6589 6.5225 3.0550 -2.8573

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