GENERAL INFO

Title: 000223045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132148
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: -1049.19582086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6617 -0.0700 -0.0408 1.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5851 -124.8889 -137.7838 7.5576 0.8368 1.3873

JOB |

Energies

Energy Value Units
SCF Done: -1049.19583640 Eh
Zero-point correction 0.287487 Eh
Thermal correction to Energy 0.307953 Eh
Thermal correction to Enthalpy 0.308897 Eh
Thermal correction to Gibbs Free Energy 0.235183 Eh
Sum of electronic and zero-point Energies -1048.908349 Eh
Sum of electronic and thermal Energies -1048.887884 Eh
Sum of electronic and thermal Enthalpies -1048.886940 Eh
Sum of electronic and thermal Free Energies -1048.960653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6628 0.0117 0.0374 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1456 -123.8773 -137.9283 -9.0796 -0.1589 0.0310

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