GENERAL INFO

Title: 000086013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -675.156511770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3419 1.4874 0.1447 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9232 -91.3354 -101.5058 -3.8742 0.9899 -0.7298

JOB |

Energies

Energy Value Units
SCF Done: -675.156527843 Eh
Zero-point correction 0.319502 Eh
Thermal correction to Energy 0.336302 Eh
Thermal correction to Enthalpy 0.337246 Eh
Thermal correction to Gibbs Free Energy 0.276088 Eh
Sum of electronic and zero-point Energies -674.837026 Eh
Sum of electronic and thermal Energies -674.820226 Eh
Sum of electronic and thermal Enthalpies -674.819282 Eh
Sum of electronic and thermal Free Energies -674.880439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3536 -1.4723 0.1838 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1219 -91.2034 -101.4900 -3.9615 -1.2770 0.9297

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