GENERAL INFO

Title: 000047743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -596.904728792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9815 0.2003 -1.1482 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7288 -90.7602 -78.1167 -1.4822 2.8323 0.9542

JOB |

Energies

Energy Value Units
SCF Done: -596.904659729 Eh
Zero-point correction 0.276601 Eh
Thermal correction to Energy 0.292692 Eh
Thermal correction to Enthalpy 0.293636 Eh
Thermal correction to Gibbs Free Energy 0.231266 Eh
Sum of electronic and zero-point Energies -596.628058 Eh
Sum of electronic and thermal Energies -596.611968 Eh
Sum of electronic and thermal Enthalpies -596.611023 Eh
Sum of electronic and thermal Free Energies -596.673394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9977 -0.1721 1.1111 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4750 -90.3415 -79.0395 1.7001 -2.3079 2.2195

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