GENERAL INFO

Title: 000047836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 3 O 1
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: -1284.07426226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7270 3.0521 0.7132 4.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0931 -177.1680 -170.8286 30.6946 37.6527 6.8492

JOB |

Energies

Energy Value Units
SCF Done: -1284.07419574 Eh
Zero-point correction 0.496213 Eh
Thermal correction to Energy 0.525022 Eh
Thermal correction to Enthalpy 0.525967 Eh
Thermal correction to Gibbs Free Energy 0.430334 Eh
Sum of electronic and zero-point Energies -1283.577983 Eh
Sum of electronic and thermal Energies -1283.549173 Eh
Sum of electronic and thermal Enthalpies -1283.548229 Eh
Sum of electronic and thermal Free Energies -1283.643861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9197 -2.8897 0.0087 4.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5347 -178.5695 -174.0968 -37.4887 -29.8486 5.7848

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