GENERAL INFO

Title: 000191061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116325
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: -841.262466696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3077 -1.4065 1.5493 3.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9865 -109.5828 -112.9599 -8.3544 6.4564 9.4474

JOB |

Energies

Energy Value Units
SCF Done: -841.262460940 Eh
Zero-point correction 0.303169 Eh
Thermal correction to Energy 0.321375 Eh
Thermal correction to Enthalpy 0.322320 Eh
Thermal correction to Gibbs Free Energy 0.251899 Eh
Sum of electronic and zero-point Energies -840.959292 Eh
Sum of electronic and thermal Energies -840.941085 Eh
Sum of electronic and thermal Enthalpies -840.940141 Eh
Sum of electronic and thermal Free Energies -841.010562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2848 1.5609 1.4306 3.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1196 -111.2827 -110.9728 5.8513 8.5708 -9.2653

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