GENERAL INFO

Title: 000053870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -804.375421923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 -1.9230 -1.4767 2.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9708 -100.2819 -110.6148 14.3381 7.5271 1.5868

JOB |

Energies

Energy Value Units
SCF Done: -804.375417799 Eh
Zero-point correction 0.318944 Eh
Thermal correction to Energy 0.337151 Eh
Thermal correction to Enthalpy 0.338095 Eh
Thermal correction to Gibbs Free Energy 0.269671 Eh
Sum of electronic and zero-point Energies -804.056473 Eh
Sum of electronic and thermal Energies -804.038267 Eh
Sum of electronic and thermal Enthalpies -804.037323 Eh
Sum of electronic and thermal Free Energies -804.105747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0911 2.1376 1.1462 2.4273

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5719 -100.0937 -111.1217 -15.1386 -5.1530 -0.3452

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