GENERAL INFO

Title: 000253922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157925
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: -803.208810429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8509 -3.3790 6.3454 8.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3408 -114.5444 -124.7144 -9.4668 7.4303 13.7282

JOB |

Energies

Energy Value Units
SCF Done: -803.208819585 Eh
Zero-point correction 0.298661 Eh
Thermal correction to Energy 0.315081 Eh
Thermal correction to Enthalpy 0.316025 Eh
Thermal correction to Gibbs Free Energy 0.252341 Eh
Sum of electronic and zero-point Energies -802.910159 Eh
Sum of electronic and thermal Energies -802.893739 Eh
Sum of electronic and thermal Enthalpies -802.892795 Eh
Sum of electronic and thermal Free Energies -802.956479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4368 -7.3661 -0.6583 8.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8071 -126.5701 -105.5815 8.7457 -1.8385 -0.4499

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