GENERAL INFO

Title: 000276941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174372
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: -445.606650535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8122 2.1640 0.9313 3.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8638 -66.4445 -62.8256 -7.6107 -1.2876 -0.4889

JOB |

Energies

Energy Value Units
SCF Done: -445.606642419 Eh
Zero-point correction 0.262023 Eh
Thermal correction to Energy 0.275305 Eh
Thermal correction to Enthalpy 0.276249 Eh
Thermal correction to Gibbs Free Energy 0.222210 Eh
Sum of electronic and zero-point Energies -445.344619 Eh
Sum of electronic and thermal Energies -445.331337 Eh
Sum of electronic and thermal Enthalpies -445.330393 Eh
Sum of electronic and thermal Free Energies -445.384432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9712 -1.8560 -1.0888 3.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2030 -65.1516 -62.8986 6.8127 1.9209 -0.5555

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