GENERAL INFO

Title: 000274944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169608
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: -1088.22010318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3655 1.6553 2.3221 3.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2026 -144.6752 -138.5761 5.2665 6.8087 3.7280

JOB |

Energies

Energy Value Units
SCF Done: -1088.22008238 Eh
Zero-point correction 0.302400 Eh
Thermal correction to Energy 0.321457 Eh
Thermal correction to Enthalpy 0.322401 Eh
Thermal correction to Gibbs Free Energy 0.253323 Eh
Sum of electronic and zero-point Energies -1087.917682 Eh
Sum of electronic and thermal Energies -1087.898625 Eh
Sum of electronic and thermal Enthalpies -1087.897681 Eh
Sum of electronic and thermal Free Energies -1087.966760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4028 -2.7892 0.4979 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6983 -137.2763 -145.3196 9.0393 -1.2408 -3.1024

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