GENERAL INFO

Title: 000065491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 23 N 1 O 3
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: -1359.34844732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8869 1.9196 -4.7705 5.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5980 -174.8673 -207.6669 1.4099 -5.6119 -1.3958

JOB |

Energies

Energy Value Units
SCF Done: -1359.34848747 Eh
Zero-point correction 0.427645 Eh
Thermal correction to Energy 0.455965 Eh
Thermal correction to Enthalpy 0.456910 Eh
Thermal correction to Gibbs Free Energy 0.365191 Eh
Sum of electronic and zero-point Energies -1358.920842 Eh
Sum of electronic and thermal Energies -1358.892522 Eh
Sum of electronic and thermal Enthalpies -1358.891578 Eh
Sum of electronic and thermal Free Energies -1358.983296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 -4.2971 2.4685 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6840 -206.1586 -174.3730 -0.8174 -3.8973 0.4679

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