GENERAL INFO

Title: 000289078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183668
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: -803.179390442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -1.2766 2.9478 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4047 -88.4306 -113.3930 5.7815 8.0537 -10.2872

JOB |

Energies

Energy Value Units
SCF Done: -803.179327182 Eh
Zero-point correction 0.295542 Eh
Thermal correction to Energy 0.313675 Eh
Thermal correction to Enthalpy 0.314619 Eh
Thermal correction to Gibbs Free Energy 0.247850 Eh
Sum of electronic and zero-point Energies -802.883785 Eh
Sum of electronic and thermal Energies -802.865652 Eh
Sum of electronic and thermal Enthalpies -802.864708 Eh
Sum of electronic and thermal Free Energies -802.931477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 -1.9257 -2.5589 3.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9600 -85.0518 -117.9260 -3.7182 7.0028 4.0268

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