GENERAL INFO

Title: 000283392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO
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: -1134.20972365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7594 -0.4611 -1.2750 2.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6939 -158.2337 -147.5761 4.7433 -1.0496 -0.9010

JOB |

Energies

Energy Value Units
SCF Done: -1134.20972274 Eh
Zero-point correction 0.437557 Eh
Thermal correction to Energy 0.460568 Eh
Thermal correction to Enthalpy 0.461512 Eh
Thermal correction to Gibbs Free Energy 0.384691 Eh
Sum of electronic and zero-point Energies -1133.772166 Eh
Sum of electronic and thermal Energies -1133.749155 Eh
Sum of electronic and thermal Enthalpies -1133.748211 Eh
Sum of electronic and thermal Free Energies -1133.825032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4978 -0.7664 1.4496 2.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5917 -156.8369 -147.9223 -4.7545 -2.6432 -0.2550

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