GENERAL INFO

Title: 000058533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -729.212949281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 1.8385 1.2753 2.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7745 -98.0899 -107.8294 -9.4068 -4.2693 -1.1287

JOB |

Energies

Energy Value Units
SCF Done: -729.212901572 Eh
Zero-point correction 0.313799 Eh
Thermal correction to Energy 0.331008 Eh
Thermal correction to Enthalpy 0.331953 Eh
Thermal correction to Gibbs Free Energy 0.268212 Eh
Sum of electronic and zero-point Energies -728.899103 Eh
Sum of electronic and thermal Energies -728.881893 Eh
Sum of electronic and thermal Enthalpies -728.880949 Eh
Sum of electronic and thermal Free Energies -728.944690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5430 1.9429 -1.0451 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1227 -97.5067 -107.3784 9.8103 -3.4688 1.9287

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