GENERAL INFO

Title: 000274946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169613
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: -1088.22044761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6125 0.7911 0.0237 1.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3778 -138.2751 -142.4196 2.1193 -3.2762 4.4162

JOB |

Energies

Energy Value Units
SCF Done: -1088.22043561 Eh
Zero-point correction 0.302759 Eh
Thermal correction to Energy 0.321678 Eh
Thermal correction to Enthalpy 0.322622 Eh
Thermal correction to Gibbs Free Energy 0.254432 Eh
Sum of electronic and zero-point Energies -1087.917676 Eh
Sum of electronic and thermal Energies -1087.898758 Eh
Sum of electronic and thermal Enthalpies -1087.897813 Eh
Sum of electronic and thermal Free Energies -1087.966004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6303 -0.6897 0.3599 1.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1522 -135.5235 -145.2019 0.1861 3.7246 0.6073

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