GENERAL INFO

Title: 000212050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N3
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: -633.250257092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 -1.8422 1.0688 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8508 -90.3671 -95.4118 -6.7696 1.6572 -1.4445

JOB |

Energies

Energy Value Units
SCF Done: -633.250221445 Eh
Zero-point correction 0.313469 Eh
Thermal correction to Energy 0.330674 Eh
Thermal correction to Enthalpy 0.331618 Eh
Thermal correction to Gibbs Free Energy 0.265783 Eh
Sum of electronic and zero-point Energies -632.936753 Eh
Sum of electronic and thermal Energies -632.919548 Eh
Sum of electronic and thermal Enthalpies -632.918603 Eh
Sum of electronic and thermal Free Energies -632.984438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8774 2.0097 -0.6813 2.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7391 -90.0227 -95.5989 7.4342 -0.3450 -0.7076

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