GENERAL INFO

Title: 000133053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68559
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: -1028.35621431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0182 2.7214 -0.5023 4.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4880 -122.3903 -131.0733 21.0626 0.3872 -0.8661

JOB |

Energies

Energy Value Units
SCF Done: -1028.35620959 Eh
Zero-point correction 0.294230 Eh
Thermal correction to Energy 0.314033 Eh
Thermal correction to Enthalpy 0.314977 Eh
Thermal correction to Gibbs Free Energy 0.242089 Eh
Sum of electronic and zero-point Energies -1028.061979 Eh
Sum of electronic and thermal Energies -1028.042177 Eh
Sum of electronic and thermal Enthalpies -1028.041232 Eh
Sum of electronic and thermal Free Energies -1028.114121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0219 2.7365 0.3722 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2127 -122.3205 -131.1590 -20.9206 1.2388 0.5644

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