GENERAL INFO

Title: 000200071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
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: -803.173666846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -2.9438 2.1677 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0967 -109.4694 -99.8454 -14.1850 -6.6323 4.8298

JOB |

Energies

Energy Value Units
SCF Done: -803.173628459 Eh
Zero-point correction 0.298504 Eh
Thermal correction to Energy 0.314700 Eh
Thermal correction to Enthalpy 0.315644 Eh
Thermal correction to Gibbs Free Energy 0.253189 Eh
Sum of electronic and zero-point Energies -802.875124 Eh
Sum of electronic and thermal Energies -802.858929 Eh
Sum of electronic and thermal Enthalpies -802.857984 Eh
Sum of electronic and thermal Free Energies -802.920439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0136 -2.2772 -2.9137 3.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8054 -108.5866 -103.3828 15.1137 -2.6741 -6.5625

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