GENERAL INFO

Title: 000238322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N2
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: -538.712503846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1330 2.5784 0.7345 2.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5505 -78.3759 -82.0272 0.8573 0.9262 -3.0466

JOB |

Energies

Energy Value Units
SCF Done: -538.712476949 Eh
Zero-point correction 0.269943 Eh
Thermal correction to Energy 0.284088 Eh
Thermal correction to Enthalpy 0.285032 Eh
Thermal correction to Gibbs Free Energy 0.226337 Eh
Sum of electronic and zero-point Energies -538.442534 Eh
Sum of electronic and thermal Energies -538.428389 Eh
Sum of electronic and thermal Enthalpies -538.427445 Eh
Sum of electronic and thermal Free Energies -538.486140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1653 -2.4163 1.1285 2.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9315 -77.6696 -82.9634 1.1654 -1.1313 2.3954

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