GENERAL INFO

Title: 000250614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155848
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: -728.030225555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4272 6.2728 -1.2231 6.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5826 -116.3366 -96.2087 4.7693 -2.1713 5.7123

JOB |

Energies

Energy Value Units
SCF Done: -728.030221912 Eh
Zero-point correction 0.293345 Eh
Thermal correction to Energy 0.309130 Eh
Thermal correction to Enthalpy 0.310074 Eh
Thermal correction to Gibbs Free Energy 0.247050 Eh
Sum of electronic and zero-point Energies -727.736877 Eh
Sum of electronic and thermal Energies -727.721092 Eh
Sum of electronic and thermal Enthalpies -727.720147 Eh
Sum of electronic and thermal Free Energies -727.783172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 -6.3914 0.4208 6.4052

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7527 -117.2152 -95.0836 2.1916 0.6897 0.8471

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