GENERAL INFO

Title: 000095125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -953.290865950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.7840 -0.0242 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0676 -134.7151 -124.0807 -0.0531 28.6404 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -953.290858964 Eh
Zero-point correction 0.287910 Eh
Thermal correction to Energy 0.306359 Eh
Thermal correction to Enthalpy 0.307303 Eh
Thermal correction to Gibbs Free Energy 0.238383 Eh
Sum of electronic and zero-point Energies -953.002949 Eh
Sum of electronic and thermal Energies -952.984500 Eh
Sum of electronic and thermal Enthalpies -952.983556 Eh
Sum of electronic and thermal Free Energies -953.052476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 3.7840 0.0284 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2835 -133.6502 -124.8651 0.0878 -27.7950 0.0048

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