GENERAL INFO

Title: 000164869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -518.382783681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2203 -0.9190 0.8848 3.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9205 -64.8564 -65.1672 -4.6409 5.4424 1.3638

JOB |

Energies

Energy Value Units
SCF Done: -518.382783744 Eh
Zero-point correction 0.223679 Eh
Thermal correction to Energy 0.235727 Eh
Thermal correction to Enthalpy 0.236671 Eh
Thermal correction to Gibbs Free Energy 0.182930 Eh
Sum of electronic and zero-point Energies -518.159105 Eh
Sum of electronic and thermal Energies -518.147057 Eh
Sum of electronic and thermal Enthalpies -518.146113 Eh
Sum of electronic and thermal Free Energies -518.199854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0762 1.5862 -0.1307 3.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8024 -67.6861 -63.6633 -7.7272 0.6384 0.2351

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