GENERAL INFO

Title: 000275714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.441947013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1318 -2.0140 -3.6392 4.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0544 -89.4944 -90.5370 -5.2886 -14.4295 -5.2812

JOB |

Energies

Energy Value Units
SCF Done: -601.441964273 Eh
Zero-point correction 0.350977 Eh
Thermal correction to Energy 0.369641 Eh
Thermal correction to Enthalpy 0.370585 Eh
Thermal correction to Gibbs Free Energy 0.301065 Eh
Sum of electronic and zero-point Energies -601.090987 Eh
Sum of electronic and thermal Energies -601.072323 Eh
Sum of electronic and thermal Enthalpies -601.071379 Eh
Sum of electronic and thermal Free Energies -601.140899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2358 -1.8362 3.7269 4.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2875 -89.1628 -91.9093 4.6853 -14.8981 5.6403

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