GENERAL INFO

Title: 000253234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25N3O2
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: -785.899636568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8034 0.8423 1.8791 2.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8489 -102.9696 -104.7181 6.2289 11.0158 -3.5313

JOB |

Energies

Energy Value Units
SCF Done: -785.899700017 Eh
Zero-point correction 0.371749 Eh
Thermal correction to Energy 0.389299 Eh
Thermal correction to Enthalpy 0.390243 Eh
Thermal correction to Gibbs Free Energy 0.325778 Eh
Sum of electronic and zero-point Energies -785.527951 Eh
Sum of electronic and thermal Energies -785.510401 Eh
Sum of electronic and thermal Enthalpies -785.509457 Eh
Sum of electronic and thermal Free Energies -785.573922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8081 -1.5883 -1.3081 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7322 -106.0974 -101.4968 -10.6982 -6.9977 -2.7532

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