GENERAL INFO

Title: 000186118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -842.447618877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9212 -6.1451 -1.5714 6.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9281 -122.2840 -106.7492 -5.6409 13.0544 -2.4673

JOB |

Energies

Energy Value Units
SCF Done: -842.447536699 Eh
Zero-point correction 0.329895 Eh
Thermal correction to Energy 0.345531 Eh
Thermal correction to Enthalpy 0.346475 Eh
Thermal correction to Gibbs Free Energy 0.287463 Eh
Sum of electronic and zero-point Energies -842.117642 Eh
Sum of electronic and thermal Energies -842.102006 Eh
Sum of electronic and thermal Enthalpies -842.101062 Eh
Sum of electronic and thermal Free Energies -842.160074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7487 -6.0408 2.0926 6.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1227 -122.2028 -107.2392 7.2716 12.3028 3.5411

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