GENERAL INFO

Title: 000145251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 O 2
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: -1243.80417338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -2.8325 -2.7083 3.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6120 -169.7838 -170.4822 1.8763 -0.5987 -10.0604

JOB |

Energies

Energy Value Units
SCF Done: -1243.80414699 Eh
Zero-point correction 0.375676 Eh
Thermal correction to Energy 0.400589 Eh
Thermal correction to Enthalpy 0.401534 Eh
Thermal correction to Gibbs Free Energy 0.315276 Eh
Sum of electronic and zero-point Energies -1243.428471 Eh
Sum of electronic and thermal Energies -1243.403558 Eh
Sum of electronic and thermal Enthalpies -1243.402613 Eh
Sum of electronic and thermal Free Energies -1243.488871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1950 2.6463 2.9520 3.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0519 -167.8315 -170.4667 2.0268 4.6401 -8.9354

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