GENERAL INFO

Title: 000041888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1
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: -726.881804430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 3.4768 -2.0121 4.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0840 -97.1029 -98.0870 12.7668 -7.4459 -4.1815

JOB |

Energies

Energy Value Units
SCF Done: -726.881770467 Eh
Zero-point correction 0.268549 Eh
Thermal correction to Energy 0.284581 Eh
Thermal correction to Enthalpy 0.285526 Eh
Thermal correction to Gibbs Free Energy 0.225576 Eh
Sum of electronic and zero-point Energies -726.613222 Eh
Sum of electronic and thermal Energies -726.597189 Eh
Sum of electronic and thermal Enthalpies -726.596245 Eh
Sum of electronic and thermal Free Energies -726.656195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0463 3.8689 1.1208 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6357 -92.8668 -102.4559 13.8445 3.7839 -0.5880

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