GENERAL INFO

Title: 000117665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 3
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: -1028.13301658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1336 2.3045 2.5189 3.4166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4830 -133.0199 -121.5161 0.7826 33.1624 -9.1140

JOB |

Energies

Energy Value Units
SCF Done: -1028.13304695 Eh
Zero-point correction 0.277125 Eh
Thermal correction to Energy 0.296736 Eh
Thermal correction to Enthalpy 0.297680 Eh
Thermal correction to Gibbs Free Energy 0.227223 Eh
Sum of electronic and zero-point Energies -1027.855922 Eh
Sum of electronic and thermal Energies -1027.836311 Eh
Sum of electronic and thermal Enthalpies -1027.835367 Eh
Sum of electronic and thermal Free Energies -1027.905824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 2.6833 2.0950 3.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7689 -123.0464 -132.8539 -33.6810 1.7602 -6.5785

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