GENERAL INFO

Title: 000240939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O3
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: -1028.07939800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 -4.0782 4.6545 6.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9507 -130.1643 -139.0600 13.6672 -13.2019 0.9265

JOB |

Energies

Energy Value Units
SCF Done: -1028.07934194 Eh
Zero-point correction 0.281317 Eh
Thermal correction to Energy 0.299016 Eh
Thermal correction to Enthalpy 0.299960 Eh
Thermal correction to Gibbs Free Energy 0.234637 Eh
Sum of electronic and zero-point Energies -1027.798025 Eh
Sum of electronic and thermal Energies -1027.780326 Eh
Sum of electronic and thermal Enthalpies -1027.779382 Eh
Sum of electronic and thermal Free Energies -1027.844705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3294 5.5520 2.1337 6.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0341 -127.1198 -136.4037 17.9502 5.7678 -3.3207

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