GENERAL INFO

Title: 000082517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 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: -711.060320408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5254 -1.7711 -1.7375 5.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7261 -96.8714 -98.2608 6.0679 6.2240 1.8668

JOB |

Energies

Energy Value Units
SCF Done: -711.060320472 Eh
Zero-point correction 0.295609 Eh
Thermal correction to Energy 0.312977 Eh
Thermal correction to Enthalpy 0.313921 Eh
Thermal correction to Gibbs Free Energy 0.249504 Eh
Sum of electronic and zero-point Energies -710.764712 Eh
Sum of electronic and thermal Energies -710.747344 Eh
Sum of electronic and thermal Enthalpies -710.746399 Eh
Sum of electronic and thermal Free Energies -710.810817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4638 2.5343 0.5330 5.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5117 -96.3167 -99.2603 8.0447 1.9061 0.8001

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