GENERAL INFO

Title: 000218254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O
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: -728.035341617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5870 -1.0797 -0.0101 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4428 -98.9427 -106.2797 13.4057 -0.8122 -0.6159

JOB |

Energies

Energy Value Units
SCF Done: -728.035318473 Eh
Zero-point correction 0.291353 Eh
Thermal correction to Energy 0.308520 Eh
Thermal correction to Enthalpy 0.309464 Eh
Thermal correction to Gibbs Free Energy 0.243951 Eh
Sum of electronic and zero-point Energies -727.743965 Eh
Sum of electronic and thermal Energies -727.726798 Eh
Sum of electronic and thermal Enthalpies -727.725854 Eh
Sum of electronic and thermal Free Energies -727.791368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5995 1.0474 0.0654 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3428 -99.2840 -106.3028 -12.9773 -0.1368 0.0521

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