GENERAL INFO

Title: 000291222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182054
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: -1049.16504884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7595 3.1009 3.0164 5.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7511 -123.8602 -130.3893 -7.0009 -5.9192 -10.4895

JOB |

Energies

Energy Value Units
SCF Done: -1049.16503117 Eh
Zero-point correction 0.289428 Eh
Thermal correction to Energy 0.308266 Eh
Thermal correction to Enthalpy 0.309210 Eh
Thermal correction to Gibbs Free Energy 0.242391 Eh
Sum of electronic and zero-point Energies -1048.875603 Eh
Sum of electronic and thermal Energies -1048.856765 Eh
Sum of electronic and thermal Enthalpies -1048.855821 Eh
Sum of electronic and thermal Free Energies -1048.922640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7985 1.5164 -3.0970 5.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9211 -119.2439 -130.9349 0.2572 -9.5519 6.2654

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