GENERAL INFO

Title: 000057171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 O 2
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: -1249.78868129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1993 1.2698 -0.7789 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8118 -162.1170 -171.0806 0.8204 5.2537 0.8367

JOB |

Energies

Energy Value Units
SCF Done: -1249.78861296 Eh
Zero-point correction 0.490869 Eh
Thermal correction to Energy 0.517654 Eh
Thermal correction to Enthalpy 0.518598 Eh
Thermal correction to Gibbs Free Energy 0.428030 Eh
Sum of electronic and zero-point Energies -1249.297744 Eh
Sum of electronic and thermal Energies -1249.270959 Eh
Sum of electronic and thermal Enthalpies -1249.270015 Eh
Sum of electronic and thermal Free Energies -1249.360583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4582 -0.9707 0.7673 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1050 -162.9120 -171.3429 -2.4825 -5.5174 -0.1907

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