GENERAL INFO

Title: 000229953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O
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: -1188.32168778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7356 -0.7154 0.0074 3.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3949 -158.4611 -182.1595 3.2793 0.4026 -0.0638

JOB |

Energies

Energy Value Units
SCF Done: -1188.32172717 Eh
Zero-point correction 0.427319 Eh
Thermal correction to Energy 0.453043 Eh
Thermal correction to Enthalpy 0.453987 Eh
Thermal correction to Gibbs Free Energy 0.369152 Eh
Sum of electronic and zero-point Energies -1187.894408 Eh
Sum of electronic and thermal Energies -1187.868685 Eh
Sum of electronic and thermal Enthalpies -1187.867740 Eh
Sum of electronic and thermal Free Energies -1187.952575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7666 -0.5253 0.0063 3.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7081 -157.9085 -182.1619 -8.1518 0.0173 0.0419

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