GENERAL INFO

Title: 000062430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -520.720487575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6481 -0.5738 -0.0403 1.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0896 -67.9538 -66.2916 0.2862 -9.1150 3.3362

JOB |

Energies

Energy Value Units
SCF Done: -520.720538559 Eh
Zero-point correction 0.265080 Eh
Thermal correction to Energy 0.279651 Eh
Thermal correction to Enthalpy 0.280596 Eh
Thermal correction to Gibbs Free Energy 0.224341 Eh
Sum of electronic and zero-point Energies -520.455459 Eh
Sum of electronic and thermal Energies -520.440887 Eh
Sum of electronic and thermal Enthalpies -520.439943 Eh
Sum of electronic and thermal Free Energies -520.496197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6181 0.6514 0.0610 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1519 -70.2653 -69.0122 -5.7627 -5.3221 -8.9862

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