GENERAL INFO

Title: 000190568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 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: -1395.35838901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4698 0.6094 -0.9893 1.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9827 -201.4300 -173.2304 3.9209 -0.1846 0.1829

JOB |

Energies

Energy Value Units
SCF Done: -1395.35831942 Eh
Zero-point correction 0.410584 Eh
Thermal correction to Energy 0.436588 Eh
Thermal correction to Enthalpy 0.437533 Eh
Thermal correction to Gibbs Free Energy 0.350479 Eh
Sum of electronic and zero-point Energies -1394.947736 Eh
Sum of electronic and thermal Energies -1394.921731 Eh
Sum of electronic and thermal Enthalpies -1394.920787 Eh
Sum of electronic and thermal Free Energies -1395.007840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1449 -0.7277 1.0102 1.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6764 -198.0861 -173.0566 14.2000 -2.9473 -1.3921

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