GENERAL INFO

Title: 000268729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O3
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: -1029.42067749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.2154 -0.1208 1.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7904 -126.8783 -131.0397 0.0011 0.0007 6.5628

JOB |

Energies

Energy Value Units
SCF Done: -1029.42067153 Eh
Zero-point correction 0.303820 Eh
Thermal correction to Energy 0.323096 Eh
Thermal correction to Enthalpy 0.324040 Eh
Thermal correction to Gibbs Free Energy 0.252859 Eh
Sum of electronic and zero-point Energies -1029.116852 Eh
Sum of electronic and thermal Energies -1029.097576 Eh
Sum of electronic and thermal Enthalpies -1029.096632 Eh
Sum of electronic and thermal Free Energies -1029.167813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2135 0.1384 1.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7904 -126.6107 -131.2298 0.0005 0.0004 -6.5003

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