GENERAL INFO

Title: 000275587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO4
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: -1049.18078243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0554 -0.1166 0.7695 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0686 -124.6192 -137.7005 1.1424 -2.2733 -6.0720

JOB |

Energies

Energy Value Units
SCF Done: -1049.18077933 Eh
Zero-point correction 0.286804 Eh
Thermal correction to Energy 0.307237 Eh
Thermal correction to Enthalpy 0.308181 Eh
Thermal correction to Gibbs Free Energy 0.236424 Eh
Sum of electronic and zero-point Energies -1048.893975 Eh
Sum of electronic and thermal Energies -1048.873543 Eh
Sum of electronic and thermal Enthalpies -1048.872599 Eh
Sum of electronic and thermal Free Energies -1048.944355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0665 0.4746 -0.5590 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5628 -122.4459 -139.7560 -1.8543 2.7815 2.3508

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