GENERAL INFO

Title: 000079074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -481.472962642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3062 -0.3779 0.3992 2.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4972 -65.4400 -54.3786 -0.0594 -2.3277 3.2432

JOB |

Energies

Energy Value Units
SCF Done: -481.473000235 Eh
Zero-point correction 0.236604 Eh
Thermal correction to Energy 0.250310 Eh
Thermal correction to Enthalpy 0.251254 Eh
Thermal correction to Gibbs Free Energy 0.196039 Eh
Sum of electronic and zero-point Energies -481.236397 Eh
Sum of electronic and thermal Energies -481.222690 Eh
Sum of electronic and thermal Enthalpies -481.221746 Eh
Sum of electronic and thermal Free Energies -481.276962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2897 0.4499 -0.4201 2.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3868 -63.2186 -56.8817 1.2409 3.0195 5.3266

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