GENERAL INFO

Title: 000227977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142717
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: -675.123999262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6244 2.6742 0.4489 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1823 -103.2397 -98.0264 -0.5867 0.7648 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -675.123950966 Eh
Zero-point correction 0.317685 Eh
Thermal correction to Energy 0.335067 Eh
Thermal correction to Enthalpy 0.336012 Eh
Thermal correction to Gibbs Free Energy 0.273172 Eh
Sum of electronic and zero-point Energies -674.806266 Eh
Sum of electronic and thermal Energies -674.788884 Eh
Sum of electronic and thermal Enthalpies -674.787939 Eh
Sum of electronic and thermal Free Energies -674.850779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7962 -2.1580 -1.5655 2.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7000 -101.7238 -99.0345 2.4821 -0.1547 -2.0147

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