GENERAL INFO

Title: 000264499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N2O
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: -1265.58218199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0132 -1.2163 -1.4605 3.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9007 -177.5634 -166.7004 -1.4477 -7.0230 1.9983

JOB |

Energies

Energy Value Units
SCF Done: -1265.58205014 Eh
Zero-point correction 0.465092 Eh
Thermal correction to Energy 0.490019 Eh
Thermal correction to Enthalpy 0.490964 Eh
Thermal correction to Gibbs Free Energy 0.408074 Eh
Sum of electronic and zero-point Energies -1265.116958 Eh
Sum of electronic and thermal Energies -1265.092031 Eh
Sum of electronic and thermal Enthalpies -1265.091087 Eh
Sum of electronic and thermal Free Energies -1265.173977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3447 -0.4609 -1.1352 3.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4512 -172.7787 -170.7396 2.2765 2.6365 -8.1876

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