GENERAL INFO

Title: 000129805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1104.48640149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1118 -4.1856 -1.8144 4.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3661 -142.7845 -138.9140 -27.3233 29.7484 -1.1965

JOB |

Energies

Energy Value Units
SCF Done: -1104.48636035 Eh
Zero-point correction 0.305236 Eh
Thermal correction to Energy 0.325735 Eh
Thermal correction to Enthalpy 0.326680 Eh
Thermal correction to Gibbs Free Energy 0.252917 Eh
Sum of electronic and zero-point Energies -1104.181125 Eh
Sum of electronic and thermal Energies -1104.160625 Eh
Sum of electronic and thermal Enthalpies -1104.159681 Eh
Sum of electronic and thermal Free Energies -1104.233443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1177 -2.1823 -4.0055 4.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3505 -140.2250 -141.5953 -40.3891 5.5232 -2.3412

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