GENERAL INFO

Title: 000181279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106242
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: -726.849605122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4011 -1.5529 0.6306 2.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6758 -84.7205 -106.0083 2.0669 0.9733 0.9178

JOB |

Energies

Energy Value Units
SCF Done: -726.849610028 Eh
Zero-point correction 0.269627 Eh
Thermal correction to Energy 0.285957 Eh
Thermal correction to Enthalpy 0.286901 Eh
Thermal correction to Gibbs Free Energy 0.225239 Eh
Sum of electronic and zero-point Energies -726.579983 Eh
Sum of electronic and thermal Energies -726.563653 Eh
Sum of electronic and thermal Enthalpies -726.562709 Eh
Sum of electronic and thermal Free Energies -726.624371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3818 -1.6327 0.4866 2.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2016 -85.2255 -105.8363 1.9496 0.5064 1.9098

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