GENERAL INFO

Title: 000189945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.644707727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1370 1.6827 1.4894 2.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
84.8224 -74.1712 -91.5046 2.3641 -4.4541 3.1383

JOB |

Energies

Energy Value Units
SCF Done: -802.644700413 Eh
Zero-point correction 0.301180 Eh
Thermal correction to Energy 0.318087 Eh
Thermal correction to Enthalpy 0.319031 Eh
Thermal correction to Gibbs Free Energy 0.254975 Eh
Sum of electronic and zero-point Energies -802.343520 Eh
Sum of electronic and thermal Energies -802.326613 Eh
Sum of electronic and thermal Enthalpies -802.325669 Eh
Sum of electronic and thermal Free Energies -802.389725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1385 -2.2053 1.2587 2.5430

Quadrupole moment

XX YY ZZ XY XZ YZ
84.8658 -73.6481 -91.9265 2.3566 3.4624 -2.0100

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