GENERAL INFO

Title: 000219543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.703722211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9287 1.2129 0.4633 1.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6816 -76.5083 -82.5126 -0.5220 -4.0024 -0.8223

JOB |

Energies

Energy Value Units
SCF Done: -522.703727037 Eh
Zero-point correction 0.280350 Eh
Thermal correction to Energy 0.294369 Eh
Thermal correction to Enthalpy 0.295314 Eh
Thermal correction to Gibbs Free Energy 0.236887 Eh
Sum of electronic and zero-point Energies -522.423377 Eh
Sum of electronic and thermal Energies -522.409358 Eh
Sum of electronic and thermal Enthalpies -522.408413 Eh
Sum of electronic and thermal Free Energies -522.466840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9564 -1.0366 -0.7473 1.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2782 -76.4457 -82.5782 -0.3598 4.1312 0.6370

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