GENERAL INFO

Title: 000171552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 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: -675.176439400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 0.0710 3.6063 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0291 -99.2305 -98.5875 -4.8635 -1.0554 2.7062

JOB |

Energies

Energy Value Units
SCF Done: -675.176419827 Eh
Zero-point correction 0.319729 Eh
Thermal correction to Energy 0.337218 Eh
Thermal correction to Enthalpy 0.338163 Eh
Thermal correction to Gibbs Free Energy 0.272226 Eh
Sum of electronic and zero-point Energies -674.856690 Eh
Sum of electronic and thermal Energies -674.839201 Eh
Sum of electronic and thermal Enthalpies -674.838257 Eh
Sum of electronic and thermal Free Energies -674.904193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0023 0.1998 -3.5901 3.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6741 -98.7875 -98.7813 5.1353 -0.0668 -2.6222

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