GENERAL INFO

Title: 000023348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 2 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: -1190.68457139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7147 1.3527 0.3071 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5541 -159.2678 -171.8786 4.0393 1.1218 -5.0886

JOB |

Energies

Energy Value Units
SCF Done: -1190.68459344 Eh
Zero-point correction 0.473149 Eh
Thermal correction to Energy 0.500183 Eh
Thermal correction to Enthalpy 0.501127 Eh
Thermal correction to Gibbs Free Energy 0.412424 Eh
Sum of electronic and zero-point Energies -1190.211444 Eh
Sum of electronic and thermal Energies -1190.184411 Eh
Sum of electronic and thermal Enthalpies -1190.183467 Eh
Sum of electronic and thermal Free Energies -1190.272170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7373 -1.1471 0.6599 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0344 -157.4509 -173.5155 4.0161 -1.9168 2.1260

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