GENERAL INFO

Title: 000097981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -557.625370126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0227 -1.3024 0.4491 1.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6627 -74.3436 -77.6942 -3.5482 3.0386 5.4721

JOB |

Energies

Energy Value Units
SCF Done: -557.625364612 Eh
Zero-point correction 0.251467 Eh
Thermal correction to Energy 0.264684 Eh
Thermal correction to Enthalpy 0.265628 Eh
Thermal correction to Gibbs Free Energy 0.210471 Eh
Sum of electronic and zero-point Energies -557.373898 Eh
Sum of electronic and thermal Energies -557.360681 Eh
Sum of electronic and thermal Enthalpies -557.359737 Eh
Sum of electronic and thermal Free Energies -557.414894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 1.2956 -0.4671 1.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5178 -74.3363 -77.9110 3.2620 -2.8308 5.5025

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