GENERAL INFO

Title: 000239825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO
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: -445.583585981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2797 1.4493 -0.8932 1.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4558 -70.7124 -60.7332 6.0260 -1.1650 2.5237

JOB |

Energies

Energy Value Units
SCF Done: -445.583597181 Eh
Zero-point correction 0.260677 Eh
Thermal correction to Energy 0.274318 Eh
Thermal correction to Enthalpy 0.275262 Eh
Thermal correction to Gibbs Free Energy 0.220337 Eh
Sum of electronic and zero-point Energies -445.322921 Eh
Sum of electronic and thermal Energies -445.309280 Eh
Sum of electronic and thermal Enthalpies -445.308335 Eh
Sum of electronic and thermal Free Energies -445.363261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7630 -1.0814 1.1075 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5478 -73.9786 -61.4502 -2.4682 0.0040 3.9133

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