GENERAL INFO

Title: 000268717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O
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: -726.791801252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1544 0.0549 1.6884 3.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3833 -87.5867 -102.8413 -1.0836 5.8204 -3.6572

JOB |

Energies

Energy Value Units
SCF Done: -726.791780878 Eh
Zero-point correction 0.268673 Eh
Thermal correction to Energy 0.284289 Eh
Thermal correction to Enthalpy 0.285233 Eh
Thermal correction to Gibbs Free Energy 0.224169 Eh
Sum of electronic and zero-point Energies -726.523108 Eh
Sum of electronic and thermal Energies -726.507492 Eh
Sum of electronic and thermal Enthalpies -726.506548 Eh
Sum of electronic and thermal Free Energies -726.567612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2395 -0.2844 -1.4936 3.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9968 -86.8482 -103.7372 1.1440 5.4131 2.2526

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