GENERAL INFO

Title: 000243368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147757
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: -601.445546943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9318 3.6746 -1.6870 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1035 -94.6835 -90.7548 2.3740 0.5456 3.6350

JOB |

Energies

Energy Value Units
SCF Done: -601.445552084 Eh
Zero-point correction 0.351221 Eh
Thermal correction to Energy 0.369861 Eh
Thermal correction to Enthalpy 0.370805 Eh
Thermal correction to Gibbs Free Energy 0.301893 Eh
Sum of electronic and zero-point Energies -601.094331 Eh
Sum of electronic and thermal Energies -601.075691 Eh
Sum of electronic and thermal Enthalpies -601.074747 Eh
Sum of electronic and thermal Free Energies -601.143659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7685 3.6795 1.7566 4.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9316 -94.9371 -90.9869 -2.0601 0.6331 -3.8359

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