GENERAL INFO

Title: 000107369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -600.008046028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4721 -0.4336 -0.2219 2.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1318 -86.0800 -96.3682 -1.2404 0.4755 -0.3972

JOB |

Energies

Energy Value Units
SCF Done: -600.008077595 Eh
Zero-point correction 0.316468 Eh
Thermal correction to Energy 0.331584 Eh
Thermal correction to Enthalpy 0.332528 Eh
Thermal correction to Gibbs Free Energy 0.275741 Eh
Sum of electronic and zero-point Energies -599.691610 Eh
Sum of electronic and thermal Energies -599.676494 Eh
Sum of electronic and thermal Enthalpies -599.675550 Eh
Sum of electronic and thermal Free Energies -599.732337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3559 0.8508 0.2686 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1941 -86.6659 -96.3415 1.8849 -0.6715 -0.3364

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