GENERAL INFO

Title: 000028917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -875.976814083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2436 4.9442 1.2736 6.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1055 -110.8546 -117.4931 3.6553 -10.3459 -1.1483

JOB |

Energies

Energy Value Units
SCF Done: -875.976828501 Eh
Zero-point correction 0.257896 Eh
Thermal correction to Energy 0.274462 Eh
Thermal correction to Enthalpy 0.275406 Eh
Thermal correction to Gibbs Free Energy 0.213330 Eh
Sum of electronic and zero-point Energies -875.718932 Eh
Sum of electronic and thermal Energies -875.702366 Eh
Sum of electronic and thermal Enthalpies -875.701422 Eh
Sum of electronic and thermal Free Energies -875.763499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1794 -2.2406 4.6460 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6554 -114.3849 -117.2754 7.5924 2.9438 -3.0337

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