GENERAL INFO

Title: 000027819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18273
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: -519.934868768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5568 -1.8942 -0.0828 12.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7659 -63.6162 -59.2653 -9.1810 -0.3304 -0.1905

JOB |

Energies

Energy Value Units
SCF Done: -519.934871071 Eh
Zero-point correction 0.256963 Eh
Thermal correction to Energy 0.270524 Eh
Thermal correction to Enthalpy 0.271468 Eh
Thermal correction to Gibbs Free Energy 0.215418 Eh
Sum of electronic and zero-point Energies -519.677908 Eh
Sum of electronic and thermal Energies -519.664347 Eh
Sum of electronic and thermal Enthalpies -519.663403 Eh
Sum of electronic and thermal Free Energies -519.719453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0871 -1.7688 -0.0055 12.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1745 -63.7228 -59.2570 -9.6917 0.0062 0.0133

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