GENERAL INFO

Title: 000020839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 3 O 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: -744.487865198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2081 -1.7619 0.6839 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7501 -98.9044 -87.6492 -9.0907 -5.6223 -11.9057

JOB |

Energies

Energy Value Units
SCF Done: -744.487886395 Eh
Zero-point correction 0.311658 Eh
Thermal correction to Energy 0.329354 Eh
Thermal correction to Enthalpy 0.330298 Eh
Thermal correction to Gibbs Free Energy 0.265232 Eh
Sum of electronic and zero-point Energies -744.176229 Eh
Sum of electronic and thermal Energies -744.158532 Eh
Sum of electronic and thermal Enthalpies -744.157588 Eh
Sum of electronic and thermal Free Energies -744.222654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2162 -1.7718 0.6307 2.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6798 -98.3274 -88.2513 -8.8431 -5.9867 -12.1900

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