GENERAL INFO

Title: 000243123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.47372080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0317 -2.9773 -2.0701 3.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7407 -149.8711 -130.1081 6.1067 -14.5449 -11.5850

JOB |

Energies

Energy Value Units
SCF Done: -1088.47364763 Eh
Zero-point correction 0.316084 Eh
Thermal correction to Energy 0.337114 Eh
Thermal correction to Enthalpy 0.338058 Eh
Thermal correction to Gibbs Free Energy 0.264891 Eh
Sum of electronic and zero-point Energies -1088.157564 Eh
Sum of electronic and thermal Energies -1088.136534 Eh
Sum of electronic and thermal Enthalpies -1088.135590 Eh
Sum of electronic and thermal Free Energies -1088.208756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2848 -3.6016 0.3085 3.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9589 -155.0870 -124.3468 5.0443 -15.7457 -3.4788

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