GENERAL INFO

Title: 000241224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O2
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: -1226.54310057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0266 -2.1292 0.2332 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7521 -173.9416 -155.6741 -1.7574 -3.8377 -4.3810

JOB |

Energies

Energy Value Units
SCF Done: -1226.54310009 Eh
Zero-point correction 0.450617 Eh
Thermal correction to Energy 0.475887 Eh
Thermal correction to Enthalpy 0.476831 Eh
Thermal correction to Gibbs Free Energy 0.391973 Eh
Sum of electronic and zero-point Energies -1226.092483 Eh
Sum of electronic and thermal Energies -1226.067213 Eh
Sum of electronic and thermal Enthalpies -1226.066269 Eh
Sum of electronic and thermal Free Energies -1226.151127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0366 -3.6954 -0.3020 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2288 -167.8129 -155.0835 2.3273 -4.6340 -1.0414

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