GENERAL INFO

Title: 000048582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30198
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: -875.985060124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2787 0.4192 -0.0038 0.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2405 -119.3194 -116.1626 -3.3856 -0.1842 0.2220

JOB |

Energies

Energy Value Units
SCF Done: -875.985099786 Eh
Zero-point correction 0.256058 Eh
Thermal correction to Energy 0.273228 Eh
Thermal correction to Enthalpy 0.274173 Eh
Thermal correction to Gibbs Free Energy 0.210027 Eh
Sum of electronic and zero-point Energies -875.729042 Eh
Sum of electronic and thermal Energies -875.711871 Eh
Sum of electronic and thermal Enthalpies -875.710927 Eh
Sum of electronic and thermal Free Energies -875.775073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 -0.4093 -0.0109 0.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0626 -119.5292 -116.1555 2.6517 0.0422 0.0104

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