GENERAL INFO

Title: 000065653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -826.595699187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9073 0.2549 -0.0259 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0179 -102.7858 -112.1613 -4.8163 9.4734 2.8027

JOB |

Energies

Energy Value Units
SCF Done: -826.595658461 Eh
Zero-point correction 0.347539 Eh
Thermal correction to Energy 0.368429 Eh
Thermal correction to Enthalpy 0.369373 Eh
Thermal correction to Gibbs Free Energy 0.293681 Eh
Sum of electronic and zero-point Energies -826.248119 Eh
Sum of electronic and thermal Energies -826.227230 Eh
Sum of electronic and thermal Enthalpies -826.226286 Eh
Sum of electronic and thermal Free Energies -826.301978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9019 0.2895 0.0468 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5618 -102.2834 -112.5868 2.5453 10.9840 -1.1052

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