GENERAL INFO

Title: 000289079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.173372603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2903 -0.3309 0.1831 1.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2615 -100.9745 -105.7530 0.0086 -5.0022 4.8471

JOB |

Energies

Energy Value Units
SCF Done: -803.173321904 Eh
Zero-point correction 0.297102 Eh
Thermal correction to Energy 0.314163 Eh
Thermal correction to Enthalpy 0.315107 Eh
Thermal correction to Gibbs Free Energy 0.251768 Eh
Sum of electronic and zero-point Energies -802.876220 Eh
Sum of electronic and thermal Energies -802.859159 Eh
Sum of electronic and thermal Enthalpies -802.858215 Eh
Sum of electronic and thermal Free Energies -802.921553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3233 -0.0883 -0.2212 1.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5598 -97.5908 -109.2493 2.5154 -3.4347 -1.1172

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