GENERAL INFO

Title: 000232184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O4
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: -1104.55960138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2086 -2.9868 0.1887 3.2275

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5371 -101.5171 -143.2614 2.3454 4.1044 2.9950

JOB |

Energies

Energy Value Units
SCF Done: -1104.55953541 Eh
Zero-point correction 0.305421 Eh
Thermal correction to Energy 0.327268 Eh
Thermal correction to Enthalpy 0.328212 Eh
Thermal correction to Gibbs Free Energy 0.251885 Eh
Sum of electronic and zero-point Energies -1104.254115 Eh
Sum of electronic and thermal Energies -1104.232268 Eh
Sum of electronic and thermal Enthalpies -1104.231324 Eh
Sum of electronic and thermal Free Energies -1104.307651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2681 -2.2817 0.2540 3.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1402 -102.8108 -142.9800 -6.6406 3.3251 4.4085

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