GENERAL INFO

Title: 000041732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27359
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: -675.135440165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4033 -0.3270 2.1373 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1706 -92.6100 -99.1581 2.8099 3.9097 1.2812

JOB |

Energies

Energy Value Units
SCF Done: -675.135405659 Eh
Zero-point correction 0.320035 Eh
Thermal correction to Energy 0.335804 Eh
Thermal correction to Enthalpy 0.336748 Eh
Thermal correction to Gibbs Free Energy 0.276778 Eh
Sum of electronic and zero-point Energies -674.815371 Eh
Sum of electronic and thermal Energies -674.799602 Eh
Sum of electronic and thermal Enthalpies -674.798658 Eh
Sum of electronic and thermal Free Energies -674.858628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3763 0.4254 -2.1248 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9623 -93.0380 -99.1584 -2.5085 -3.9690 1.4501

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