GENERAL INFO

Title: 000293722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.733994392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8635 -0.8366 -0.5503 2.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8266 -77.5631 -74.7836 0.1833 0.4249 -0.4417

JOB |

Energies

Energy Value Units
SCF Done: -521.733976544 Eh
Zero-point correction 0.272371 Eh
Thermal correction to Energy 0.286647 Eh
Thermal correction to Enthalpy 0.287591 Eh
Thermal correction to Gibbs Free Energy 0.232308 Eh
Sum of electronic and zero-point Energies -521.461605 Eh
Sum of electronic and thermal Energies -521.447329 Eh
Sum of electronic and thermal Enthalpies -521.446385 Eh
Sum of electronic and thermal Free Energies -521.501669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8537 0.9625 0.3362 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8499 -77.5666 -74.7100 -0.3839 -0.4507 0.3130

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