GENERAL INFO

Title: 000264614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4
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: -1028.31649373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1985 -0.4376 -0.0165 10.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8060 -106.4192 -131.2204 -1.5908 -7.7382 2.1093

JOB |

Energies

Energy Value Units
SCF Done: -1028.31645043 Eh
Zero-point correction 0.291886 Eh
Thermal correction to Energy 0.312406 Eh
Thermal correction to Enthalpy 0.313350 Eh
Thermal correction to Gibbs Free Energy 0.239910 Eh
Sum of electronic and zero-point Energies -1028.024565 Eh
Sum of electronic and thermal Energies -1028.004044 Eh
Sum of electronic and thermal Enthalpies -1028.003100 Eh
Sum of electronic and thermal Free Energies -1028.076541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5810 -5.4200 1.0768 10.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6949 -132.3833 -121.8123 -21.7408 6.4571 -9.7687

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