GENERAL INFO

Title: 000231985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO
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: -443.173674941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 2.2118 1.4569 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1612 -64.9102 -62.0224 -5.7600 0.4417 0.0767

JOB |

Energies

Energy Value Units
SCF Done: -443.173675015 Eh
Zero-point correction 0.216331 Eh
Thermal correction to Energy 0.228213 Eh
Thermal correction to Enthalpy 0.229157 Eh
Thermal correction to Gibbs Free Energy 0.177534 Eh
Sum of electronic and zero-point Energies -442.957344 Eh
Sum of electronic and thermal Energies -442.945462 Eh
Sum of electronic and thermal Enthalpies -442.944518 Eh
Sum of electronic and thermal Free Energies -442.996141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 2.6480 -0.1398 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1810 -63.3435 -63.5067 -4.9182 3.4482 1.7712

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