GENERAL INFO

Title: 000234892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.826599764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0229 -0.8038 -0.3335 1.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5135 -78.2495 -84.2250 -2.1431 0.5288 2.1698

JOB |

Energies

Energy Value Units
SCF Done: -597.826517453 Eh
Zero-point correction 0.286074 Eh
Thermal correction to Energy 0.301496 Eh
Thermal correction to Enthalpy 0.302440 Eh
Thermal correction to Gibbs Free Energy 0.241511 Eh
Sum of electronic and zero-point Energies -597.540444 Eh
Sum of electronic and thermal Energies -597.525021 Eh
Sum of electronic and thermal Enthalpies -597.524077 Eh
Sum of electronic and thermal Free Energies -597.585007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9095 0.9209 -0.3571 1.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6934 -78.1033 -83.8512 -1.7556 -0.6816 -2.4136

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