GENERAL INFO

Title: 000145154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 N 2 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: -1227.72430373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0045 0.5403 0.1515 0.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4745 -158.8090 -176.1847 -18.9139 -3.3205 6.2537

JOB |

Energies

Energy Value Units
SCF Done: -1227.72428130 Eh
Zero-point correction 0.467947 Eh
Thermal correction to Energy 0.496402 Eh
Thermal correction to Enthalpy 0.497347 Eh
Thermal correction to Gibbs Free Energy 0.404156 Eh
Sum of electronic and zero-point Energies -1227.256334 Eh
Sum of electronic and thermal Energies -1227.227879 Eh
Sum of electronic and thermal Enthalpies -1227.226935 Eh
Sum of electronic and thermal Free Energies -1227.320125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 0.5393 -0.1551 0.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7330 -159.5445 -176.3033 18.4483 -1.3416 -5.5811

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