GENERAL INFO

Title: 000158246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -877.192588111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8828 0.8491 0.2677 1.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3854 -118.4063 -110.7248 5.8229 1.4552 -1.2060

JOB |

Energies

Energy Value Units
SCF Done: -877.192510360 Eh
Zero-point correction 0.277757 Eh
Thermal correction to Energy 0.296192 Eh
Thermal correction to Enthalpy 0.297136 Eh
Thermal correction to Gibbs Free Energy 0.229858 Eh
Sum of electronic and zero-point Energies -876.914753 Eh
Sum of electronic and thermal Energies -876.896318 Eh
Sum of electronic and thermal Enthalpies -876.895374 Eh
Sum of electronic and thermal Free Energies -876.962653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8080 0.2086 -0.9347 1.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3023 -110.5045 -117.5641 1.0947 -7.0282 0.1678

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