GENERAL INFO

Title: 000298871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO2
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: -519.515610459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4372 0.5170 -0.9700 1.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4740 -67.2247 -69.1159 2.3453 3.5686 0.9617

JOB |

Energies

Energy Value Units
SCF Done: -519.515577640 Eh
Zero-point correction 0.239868 Eh
Thermal correction to Energy 0.253201 Eh
Thermal correction to Enthalpy 0.254145 Eh
Thermal correction to Gibbs Free Energy 0.202336 Eh
Sum of electronic and zero-point Energies -519.275710 Eh
Sum of electronic and thermal Energies -519.262377 Eh
Sum of electronic and thermal Enthalpies -519.261433 Eh
Sum of electronic and thermal Free Energies -519.313242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5306 -0.6030 0.7531 1.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5525 -67.9039 -68.4220 -4.4429 -0.0668 0.8203

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