GENERAL INFO

Title: 000152776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 1
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: -637.096486170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8290 -0.1827 -0.4914 1.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2265 -83.2606 -93.3467 -3.4756 -0.7050 -7.1486

JOB |

Energies

Energy Value Units
SCF Done: -637.096458521 Eh
Zero-point correction 0.314059 Eh
Thermal correction to Energy 0.330953 Eh
Thermal correction to Enthalpy 0.331897 Eh
Thermal correction to Gibbs Free Energy 0.267572 Eh
Sum of electronic and zero-point Energies -636.782400 Eh
Sum of electronic and thermal Energies -636.765506 Eh
Sum of electronic and thermal Enthalpies -636.764562 Eh
Sum of electronic and thermal Free Energies -636.828887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8228 -0.0600 -0.5437 1.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9169 -80.8093 -95.7875 -3.4660 -1.3178 -4.3772

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