GENERAL INFO

Title: 000239126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H28N2O
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: -1228.72403410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4791 -1.3625 2.1609 2.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8859 -154.1846 -161.9369 4.3412 -2.8708 -0.2136

JOB |

Energies

Energy Value Units
SCF Done: -1228.72394601 Eh
Zero-point correction 0.477137 Eh
Thermal correction to Energy 0.505644 Eh
Thermal correction to Enthalpy 0.506588 Eh
Thermal correction to Gibbs Free Energy 0.415185 Eh
Sum of electronic and zero-point Energies -1228.246809 Eh
Sum of electronic and thermal Energies -1228.218302 Eh
Sum of electronic and thermal Enthalpies -1228.217358 Eh
Sum of electronic and thermal Free Energies -1228.308761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4476 -1.7853 1.8363 2.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9629 -156.8170 -161.6377 -1.4069 -0.6843 2.2634

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