GENERAL INFO

Title: 000029823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22180
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: -804.371505000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6968 -0.9771 4.7799 5.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8315 -100.2035 -102.0211 2.4454 -11.1604 -11.6269

JOB |

Energies

Energy Value Units
SCF Done: -804.371520492 Eh
Zero-point correction 0.317533 Eh
Thermal correction to Energy 0.336511 Eh
Thermal correction to Enthalpy 0.337456 Eh
Thermal correction to Gibbs Free Energy 0.269067 Eh
Sum of electronic and zero-point Energies -804.053987 Eh
Sum of electronic and thermal Energies -804.035009 Eh
Sum of electronic and thermal Enthalpies -804.034065 Eh
Sum of electronic and thermal Free Energies -804.102454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9169 -0.4760 -4.7262 5.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4953 -102.8349 -98.9632 -0.9838 -9.9938 11.4017

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