GENERAL INFO

Title: 000046266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -594.491982138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3609 0.2445 2.7586 4.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4555 -70.1102 -85.0274 1.9204 5.9777 -1.7598

JOB |

Energies

Energy Value Units
SCF Done: -594.491998432 Eh
Zero-point correction 0.233636 Eh
Thermal correction to Energy 0.247380 Eh
Thermal correction to Enthalpy 0.248324 Eh
Thermal correction to Gibbs Free Energy 0.193457 Eh
Sum of electronic and zero-point Energies -594.258363 Eh
Sum of electronic and thermal Energies -594.244619 Eh
Sum of electronic and thermal Enthalpies -594.243674 Eh
Sum of electronic and thermal Free Energies -594.298542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4185 1.3313 2.3461 4.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5360 -73.6072 -81.5696 -1.9472 -5.4910 -6.6480

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