GENERAL INFO

Title: 000295318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O2
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: -1265.90525614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.0049 5.8104 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0985 -167.8577 -174.8597 11.3820 0.0124 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1265.90527991 Eh
Zero-point correction 0.473155 Eh
Thermal correction to Energy 0.503465 Eh
Thermal correction to Enthalpy 0.504409 Eh
Thermal correction to Gibbs Free Energy 0.407701 Eh
Sum of electronic and zero-point Energies -1265.432125 Eh
Sum of electronic and thermal Energies -1265.401815 Eh
Sum of electronic and thermal Enthalpies -1265.400870 Eh
Sum of electronic and thermal Free Energies -1265.497579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -0.0031 5.8103 5.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5096 -168.4454 -174.9343 10.7081 0.0043 0.0034

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