GENERAL INFO

Title: 000054228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 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: -1049.23997428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5040 4.2804 -1.3390 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7791 -131.9646 -132.2996 -0.8382 1.7648 3.7862

JOB |

Energies

Energy Value Units
SCF Done: -1049.23997583 Eh
Zero-point correction 0.286735 Eh
Thermal correction to Energy 0.306698 Eh
Thermal correction to Enthalpy 0.307642 Eh
Thermal correction to Gibbs Free Energy 0.234861 Eh
Sum of electronic and zero-point Energies -1048.953241 Eh
Sum of electronic and thermal Energies -1048.933278 Eh
Sum of electronic and thermal Enthalpies -1048.932334 Eh
Sum of electronic and thermal Free Energies -1049.005115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -4.4437 -0.6962 4.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2635 -133.3152 -131.0929 -1.5508 -2.1095 -3.4742

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