GENERAL INFO

Title: 000043321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 1 O 1
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: -1130.67960001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2279 2.7561 -0.3468 3.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4031 -146.2134 -171.4221 3.0844 -0.5574 -3.1880

JOB |

Energies

Energy Value Units
SCF Done: -1130.67960920 Eh
Zero-point correction 0.370203 Eh
Thermal correction to Energy 0.391939 Eh
Thermal correction to Enthalpy 0.392883 Eh
Thermal correction to Gibbs Free Energy 0.317134 Eh
Sum of electronic and zero-point Energies -1130.309407 Eh
Sum of electronic and thermal Energies -1130.287670 Eh
Sum of electronic and thermal Enthalpies -1130.286726 Eh
Sum of electronic and thermal Free Energies -1130.362476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2375 2.7705 -0.0280 3.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4581 -145.7894 -171.8164 3.0476 -0.3850 -0.1601

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