GENERAL INFO

Title: 000238356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.143775550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6443 1.8963 2.3996 3.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0840 -94.2715 -103.1352 -4.8344 6.4758 -1.4056

JOB |

Energies

Energy Value Units
SCF Done: -675.143827208 Eh
Zero-point correction 0.317458 Eh
Thermal correction to Energy 0.335184 Eh
Thermal correction to Enthalpy 0.336128 Eh
Thermal correction to Gibbs Free Energy 0.270394 Eh
Sum of electronic and zero-point Energies -674.826369 Eh
Sum of electronic and thermal Energies -674.808643 Eh
Sum of electronic and thermal Enthalpies -674.807699 Eh
Sum of electronic and thermal Free Energies -674.873433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6328 1.7041 -2.5468 3.4722

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6297 -94.1036 -103.4917 5.5871 5.7134 0.8031

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