GENERAL INFO

Title: 000050403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 3
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: -594.730339856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 3.2866 2.1990 3.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5325 -77.1213 -74.5649 -6.8060 -6.1374 -1.1652

JOB |

Energies

Energy Value Units
SCF Done: -594.730331007 Eh
Zero-point correction 0.247946 Eh
Thermal correction to Energy 0.263313 Eh
Thermal correction to Enthalpy 0.264257 Eh
Thermal correction to Gibbs Free Energy 0.202461 Eh
Sum of electronic and zero-point Energies -594.482385 Eh
Sum of electronic and thermal Energies -594.467019 Eh
Sum of electronic and thermal Enthalpies -594.466074 Eh
Sum of electronic and thermal Free Energies -594.527870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 3.2604 -2.2463 3.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7098 -76.7621 -74.7661 7.5034 -6.2089 1.1465

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