GENERAL INFO

Title: 000146515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1244.80731172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4405 -5.7884 1.4598 6.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9253 -162.0120 -179.4392 10.5899 -15.5753 9.3342

JOB |

Energies

Energy Value Units
SCF Done: -1244.80722044 Eh
Zero-point correction 0.469456 Eh
Thermal correction to Energy 0.496314 Eh
Thermal correction to Enthalpy 0.497258 Eh
Thermal correction to Gibbs Free Energy 0.404772 Eh
Sum of electronic and zero-point Energies -1244.337764 Eh
Sum of electronic and thermal Energies -1244.310907 Eh
Sum of electronic and thermal Enthalpies -1244.309962 Eh
Sum of electronic and thermal Free Energies -1244.402448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2940 -5.6308 -2.2163 6.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9752 -159.8860 -181.5290 -6.3434 -17.1898 -5.7759

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