GENERAL INFO

Title: 000043527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.079882549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5113 -0.2672 1.6223 6.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2005 -64.3219 -63.0025 5.7905 2.5629 -0.4294

JOB |

Energies

Energy Value Units
SCF Done: -595.079847952 Eh
Zero-point correction 0.261880 Eh
Thermal correction to Energy 0.276772 Eh
Thermal correction to Enthalpy 0.277716 Eh
Thermal correction to Gibbs Free Energy 0.219773 Eh
Sum of electronic and zero-point Energies -594.817968 Eh
Sum of electronic and thermal Energies -594.803076 Eh
Sum of electronic and thermal Enthalpies -594.802132 Eh
Sum of electronic and thermal Free Energies -594.860075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2005 1.2256 -0.7446 6.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8293 -63.6794 -63.9730 -3.3923 -3.6279 -0.8161

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