GENERAL INFO

Title: 000130451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76680
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: -1028.44464294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -2.1665 0.0069 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5563 -95.0641 -121.8066 0.0207 11.6569 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1028.44464352 Eh
Zero-point correction 0.291782 Eh
Thermal correction to Energy 0.313258 Eh
Thermal correction to Enthalpy 0.314202 Eh
Thermal correction to Gibbs Free Energy 0.239929 Eh
Sum of electronic and zero-point Energies -1028.152862 Eh
Sum of electronic and thermal Energies -1028.131385 Eh
Sum of electronic and thermal Enthalpies -1028.130441 Eh
Sum of electronic and thermal Free Energies -1028.204714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -2.1665 0.0071 2.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4974 -95.0130 -121.8656 0.0132 11.7693 -0.0133

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