GENERAL INFO

Title: 000058546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.032011773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9666 2.3891 1.0637 2.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0371 -94.9603 -104.6430 -9.5209 -4.2709 -1.9431

JOB |

Energies

Energy Value Units
SCF Done: -728.031982595 Eh
Zero-point correction 0.295135 Eh
Thermal correction to Energy 0.310424 Eh
Thermal correction to Enthalpy 0.311368 Eh
Thermal correction to Gibbs Free Energy 0.251338 Eh
Sum of electronic and zero-point Energies -727.736848 Eh
Sum of electronic and thermal Energies -727.721559 Eh
Sum of electronic and thermal Enthalpies -727.720615 Eh
Sum of electronic and thermal Free Energies -727.780644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1258 -2.2743 -1.1554 2.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1720 -94.1087 -104.9206 9.1646 4.8249 -1.4845

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