GENERAL INFO

Title: 000251701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154818
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: -1049.19428180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7361 -1.8670 0.9055 4.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5505 -136.2475 -137.3869 1.0566 -3.1372 -1.0495

JOB |

Energies

Energy Value Units
SCF Done: -1049.19429427 Eh
Zero-point correction 0.287387 Eh
Thermal correction to Energy 0.307690 Eh
Thermal correction to Enthalpy 0.308634 Eh
Thermal correction to Gibbs Free Energy 0.237006 Eh
Sum of electronic and zero-point Energies -1048.906907 Eh
Sum of electronic and thermal Energies -1048.886605 Eh
Sum of electronic and thermal Enthalpies -1048.885660 Eh
Sum of electronic and thermal Free Energies -1048.957288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8110 -1.9333 0.0170 4.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8401 -134.7693 -138.0755 -4.9025 -0.0341 0.0687

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