GENERAL INFO

Title: 000091932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -633.198259591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 3.7222 1.9808 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0524 -101.7170 -92.5497 -8.0208 -2.7968 -6.1456

JOB |

Energies

Energy Value Units
SCF Done: -633.198204999 Eh
Zero-point correction 0.311127 Eh
Thermal correction to Energy 0.327215 Eh
Thermal correction to Enthalpy 0.328159 Eh
Thermal correction to Gibbs Free Energy 0.268954 Eh
Sum of electronic and zero-point Energies -632.887078 Eh
Sum of electronic and thermal Energies -632.870990 Eh
Sum of electronic and thermal Enthalpies -632.870046 Eh
Sum of electronic and thermal Free Energies -632.929251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5435 -4.1494 1.1314 4.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3735 -104.2605 -91.2968 7.1820 -3.3444 5.2219

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