GENERAL INFO

Title: 000020411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.908797194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1482 0.3908 -1.0492 8.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9270 -57.9120 -59.1989 3.3931 0.0154 1.1708

JOB |

Energies

Energy Value Units
SCF Done: -519.908811911 Eh
Zero-point correction 0.259349 Eh
Thermal correction to Energy 0.271940 Eh
Thermal correction to Enthalpy 0.272884 Eh
Thermal correction to Gibbs Free Energy 0.221099 Eh
Sum of electronic and zero-point Energies -519.649463 Eh
Sum of electronic and thermal Energies -519.636872 Eh
Sum of electronic and thermal Enthalpies -519.635928 Eh
Sum of electronic and thermal Free Energies -519.687713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9457 -0.0018 -1.0479 8.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9765 -57.4243 -59.3484 4.0404 -0.6997 0.8844

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