GENERAL INFO

Title: 000256997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162147
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: -1049.26561896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 3.0950 0.7416 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9660 -131.9600 -134.1683 -19.9410 -16.9682 3.2703

JOB |

Energies

Energy Value Units
SCF Done: -1049.26564285 Eh
Zero-point correction 0.290766 Eh
Thermal correction to Energy 0.310199 Eh
Thermal correction to Enthalpy 0.311143 Eh
Thermal correction to Gibbs Free Energy 0.239500 Eh
Sum of electronic and zero-point Energies -1048.974877 Eh
Sum of electronic and thermal Energies -1048.955444 Eh
Sum of electronic and thermal Enthalpies -1048.954500 Eh
Sum of electronic and thermal Free Energies -1049.026143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3882 3.1118 -0.5724 3.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6711 -133.4303 -137.5544 -22.7486 -4.3680 -1.1136

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