GENERAL INFO

Title: 000131647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.302684951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3346 2.9270 -1.0789 3.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2584 -107.7690 -111.2564 5.7564 4.5409 -5.2242

JOB |

Energies

Energy Value Units
SCF Done: -767.302670014 Eh
Zero-point correction 0.324513 Eh
Thermal correction to Energy 0.340424 Eh
Thermal correction to Enthalpy 0.341368 Eh
Thermal correction to Gibbs Free Energy 0.280257 Eh
Sum of electronic and zero-point Energies -766.978157 Eh
Sum of electronic and thermal Energies -766.962246 Eh
Sum of electronic and thermal Enthalpies -766.961302 Eh
Sum of electronic and thermal Free Energies -767.022413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 2.9611 -0.9841 3.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3773 -107.5492 -111.5369 5.9445 4.6937 -5.0559

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