GENERAL INFO

Title: 000156745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.598311846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.1889 4.9605 0.1871 20.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
77.0306 -91.5138 -103.3782 -1.2871 1.1582 -0.3569

JOB |

Energies

Energy Value Units
SCF Done: -824.598312843 Eh
Zero-point correction 0.318232 Eh
Thermal correction to Energy 0.337394 Eh
Thermal correction to Enthalpy 0.338338 Eh
Thermal correction to Gibbs Free Energy 0.268695 Eh
Sum of electronic and zero-point Energies -824.280081 Eh
Sum of electronic and thermal Energies -824.260919 Eh
Sum of electronic and thermal Enthalpies -824.259975 Eh
Sum of electronic and thermal Free Energies -824.329618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7879 4.9410 0.1672 19.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
65.9712 -91.8733 -103.3694 -2.1697 1.3630 -0.4614

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