GENERAL INFO

Title: 000227940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142774
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: -519.582475519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 -0.1605 1.0188 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1665 -69.6247 -69.3542 1.5190 3.6220 -3.4767

JOB |

Energies

Energy Value Units
SCF Done: -519.582470775 Eh
Zero-point correction 0.243613 Eh
Thermal correction to Energy 0.256837 Eh
Thermal correction to Enthalpy 0.257781 Eh
Thermal correction to Gibbs Free Energy 0.203455 Eh
Sum of electronic and zero-point Energies -519.338858 Eh
Sum of electronic and thermal Energies -519.325634 Eh
Sum of electronic and thermal Enthalpies -519.324689 Eh
Sum of electronic and thermal Free Energies -519.379016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0439 0.1097 1.0246 1.0314

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0414 -69.9354 -69.1954 1.6442 -3.6348 3.4037

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