GENERAL INFO

Title: 000207711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -841.174846733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9660 -0.8826 -4.0094 4.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9154 -98.6346 -118.8570 4.3276 -4.4003 -3.0273

JOB |

Energies

Energy Value Units
SCF Done: -841.174851438 Eh
Zero-point correction 0.300987 Eh
Thermal correction to Energy 0.319648 Eh
Thermal correction to Enthalpy 0.320593 Eh
Thermal correction to Gibbs Free Energy 0.253350 Eh
Sum of electronic and zero-point Energies -840.873864 Eh
Sum of electronic and thermal Energies -840.855203 Eh
Sum of electronic and thermal Enthalpies -840.854259 Eh
Sum of electronic and thermal Free Energies -840.921501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8210 1.5721 3.4638 4.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5452 -98.2257 -116.3636 -6.7633 1.0701 -9.8121

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