GENERAL INFO

Title: 000248873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO2
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: -520.750009024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6782 -2.9457 -0.8047 3.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5438 -67.6133 -70.2204 0.9702 6.1856 -1.2636

JOB |

Energies

Energy Value Units
SCF Done: -520.749919102 Eh
Zero-point correction 0.265160 Eh
Thermal correction to Energy 0.279636 Eh
Thermal correction to Enthalpy 0.280581 Eh
Thermal correction to Gibbs Free Energy 0.223383 Eh
Sum of electronic and zero-point Energies -520.484759 Eh
Sum of electronic and thermal Energies -520.470283 Eh
Sum of electronic and thermal Enthalpies -520.469338 Eh
Sum of electronic and thermal Free Energies -520.526536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5471 2.2936 -2.0548 3.1277

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1568 -66.8489 -71.2148 -1.4454 -6.5815 -0.3090

Report data Creative Commons License
This HTML file Creative Commons License