GENERAL INFO

Title: 000272346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H18N2O2
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: -1297.92153698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7714 3.1726 -0.7598 3.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2629 -150.8515 -173.5449 -8.9951 -1.3591 6.5791

JOB |

Energies

Energy Value Units
SCF Done: -1297.92151959 Eh
Zero-point correction 0.371611 Eh
Thermal correction to Energy 0.395923 Eh
Thermal correction to Enthalpy 0.396867 Eh
Thermal correction to Gibbs Free Energy 0.313684 Eh
Sum of electronic and zero-point Energies -1297.549909 Eh
Sum of electronic and thermal Energies -1297.525596 Eh
Sum of electronic and thermal Enthalpies -1297.524652 Eh
Sum of electronic and thermal Free Energies -1297.607836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3603 2.6767 1.0211 3.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2754 -146.8570 -174.3235 9.0186 -0.2917 -5.6974

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