GENERAL INFO

Title: 000160943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 4
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: -1028.45301113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.3354 -0.0004 0.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2410 -137.9698 -133.2762 -0.0127 13.0389 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1028.45300062 Eh
Zero-point correction 0.295993 Eh
Thermal correction to Energy 0.315292 Eh
Thermal correction to Enthalpy 0.316236 Eh
Thermal correction to Gibbs Free Energy 0.246529 Eh
Sum of electronic and zero-point Energies -1028.157007 Eh
Sum of electronic and thermal Energies -1028.137709 Eh
Sum of electronic and thermal Enthalpies -1028.136765 Eh
Sum of electronic and thermal Free Energies -1028.206472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0007 -0.3355 0.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8060 -133.7118 -137.7617 11.8043 0.0006 0.0001

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