GENERAL INFO

Title: 000186587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 1 O 4
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: -1279.99308292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0266 0.6812 -0.5286 9.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3584 -155.1358 -167.1468 -31.7202 -9.4894 -0.2152

JOB |

Energies

Energy Value Units
SCF Done: -1279.99317491 Eh
Zero-point correction 0.367947 Eh
Thermal correction to Energy 0.392544 Eh
Thermal correction to Enthalpy 0.393488 Eh
Thermal correction to Gibbs Free Energy 0.313627 Eh
Sum of electronic and zero-point Energies -1279.625228 Eh
Sum of electronic and thermal Energies -1279.600631 Eh
Sum of electronic and thermal Enthalpies -1279.599687 Eh
Sum of electronic and thermal Free Energies -1279.679548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0405 0.2956 0.6363 9.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4524 -152.7967 -166.9508 31.1729 -7.2100 0.5441

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