GENERAL INFO

Title: 000050460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -523.055794703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3113 -0.6349 0.8784 10.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.6322 -71.3622 -68.9463 0.4003 1.2342 3.1812

JOB |

Energies

Energy Value Units
SCF Done: -523.055700847 Eh
Zero-point correction 0.296226 Eh
Thermal correction to Energy 0.310162 Eh
Thermal correction to Enthalpy 0.311106 Eh
Thermal correction to Gibbs Free Energy 0.256025 Eh
Sum of electronic and zero-point Energies -522.759474 Eh
Sum of electronic and thermal Energies -522.745539 Eh
Sum of electronic and thermal Enthalpies -522.744595 Eh
Sum of electronic and thermal Free Energies -522.799676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1243 -1.1558 -0.8636 9.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3361 -69.9778 -70.2439 -1.5286 -0.7733 -3.3273

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