GENERAL INFO

Title: 000041474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -878.277475094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7893 3.0434 -4.5464 5.7562

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9631 -116.5087 -112.5826 -7.3625 0.6445 -2.7010

JOB |

Energies

Energy Value Units
SCF Done: -878.277443176 Eh
Zero-point correction 0.300407 Eh
Thermal correction to Energy 0.318610 Eh
Thermal correction to Enthalpy 0.319554 Eh
Thermal correction to Gibbs Free Energy 0.252944 Eh
Sum of electronic and zero-point Energies -877.977037 Eh
Sum of electronic and thermal Energies -877.958834 Eh
Sum of electronic and thermal Enthalpies -877.957889 Eh
Sum of electronic and thermal Free Energies -878.024499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3462 3.7407 4.1636 5.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8429 -114.6992 -113.4149 8.4052 -0.7344 2.8186

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