GENERAL INFO

Title: 000185243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 1 O 3
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: -1285.65955387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0624 -1.6142 2.8397 3.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6915 -168.3957 -185.8033 -0.5077 -5.0420 6.2716

JOB |

Energies

Energy Value Units
SCF Done: -1285.65950697 Eh
Zero-point correction 0.468014 Eh
Thermal correction to Energy 0.493642 Eh
Thermal correction to Enthalpy 0.494587 Eh
Thermal correction to Gibbs Free Energy 0.408294 Eh
Sum of electronic and zero-point Energies -1285.191493 Eh
Sum of electronic and thermal Energies -1285.165865 Eh
Sum of electronic and thermal Enthalpies -1285.164920 Eh
Sum of electronic and thermal Free Energies -1285.251213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3976 2.0292 -2.9757 3.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7154 -168.2995 -186.6317 1.1429 2.0564 7.3785

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