GENERAL INFO

Title: 000297147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15NO3
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: -1088.17745432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7846 -4.4832 0.8732 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1253 -153.1098 -123.2937 -5.4478 8.7428 -1.1497

JOB |

Energies

Energy Value Units
SCF Done: -1088.17748823 Eh
Zero-point correction 0.302646 Eh
Thermal correction to Energy 0.322715 Eh
Thermal correction to Enthalpy 0.323659 Eh
Thermal correction to Gibbs Free Energy 0.253226 Eh
Sum of electronic and zero-point Energies -1087.874842 Eh
Sum of electronic and thermal Energies -1087.854773 Eh
Sum of electronic and thermal Enthalpies -1087.853829 Eh
Sum of electronic and thermal Free Energies -1087.924262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0796 -2.9836 3.7391 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1052 -142.4999 -137.6332 3.8315 8.2136 14.1621

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