GENERAL INFO

Title: 000231186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.343051420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 1.7700 0.7795 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6154 -58.6471 -61.5522 5.4159 4.0268 -1.9709

JOB |

Energies

Energy Value Units
SCF Done: -406.343008018 Eh
Zero-point correction 0.232978 Eh
Thermal correction to Energy 0.245346 Eh
Thermal correction to Enthalpy 0.246290 Eh
Thermal correction to Gibbs Free Energy 0.194204 Eh
Sum of electronic and zero-point Energies -406.110030 Eh
Sum of electronic and thermal Energies -406.097662 Eh
Sum of electronic and thermal Enthalpies -406.096718 Eh
Sum of electronic and thermal Free Energies -406.148804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 1.8647 0.5111 2.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5034 -58.7439 -61.1746 5.8962 2.8264 -2.5955

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