GENERAL INFO

Title: 000231594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139938
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: -445.596385824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 -0.8385 0.7751 1.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2850 -64.6924 -63.4306 -0.7848 3.8383 3.5512

JOB |

Energies

Energy Value Units
SCF Done: -445.596340559 Eh
Zero-point correction 0.261081 Eh
Thermal correction to Energy 0.274498 Eh
Thermal correction to Enthalpy 0.275442 Eh
Thermal correction to Gibbs Free Energy 0.221204 Eh
Sum of electronic and zero-point Energies -445.335260 Eh
Sum of electronic and thermal Energies -445.321842 Eh
Sum of electronic and thermal Enthalpies -445.320898 Eh
Sum of electronic and thermal Free Energies -445.375137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2194 -0.6885 -0.8866 1.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5048 -63.4932 -64.3330 0.5323 4.6363 -2.5524

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