GENERAL INFO

Title: 000081996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 2
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: -763.956330549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3286 1.4681 -2.6450 3.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7986 -86.4603 -96.8957 -5.0657 -6.7223 -3.4370

JOB |

Energies

Energy Value Units
SCF Done: -763.956324770 Eh
Zero-point correction 0.268905 Eh
Thermal correction to Energy 0.285479 Eh
Thermal correction to Enthalpy 0.286423 Eh
Thermal correction to Gibbs Free Energy 0.223602 Eh
Sum of electronic and zero-point Energies -763.687420 Eh
Sum of electronic and thermal Energies -763.670846 Eh
Sum of electronic and thermal Enthalpies -763.669902 Eh
Sum of electronic and thermal Free Energies -763.732723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3270 -1.5302 2.6113 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4186 -87.0476 -97.3019 5.5901 6.7067 -4.1937

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