GENERAL INFO

Title: 000264986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO
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: -1133.00311347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8522 0.5522 0.6812 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6293 -152.9523 -151.5085 3.0437 -2.4311 -4.3011

JOB |

Energies

Energy Value Units
SCF Done: -1133.00316032 Eh
Zero-point correction 0.412693 Eh
Thermal correction to Energy 0.436518 Eh
Thermal correction to Enthalpy 0.437462 Eh
Thermal correction to Gibbs Free Energy 0.355534 Eh
Sum of electronic and zero-point Energies -1132.590467 Eh
Sum of electronic and thermal Energies -1132.566643 Eh
Sum of electronic and thermal Enthalpies -1132.565698 Eh
Sum of electronic and thermal Free Energies -1132.647627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8906 0.6109 -0.1054 4.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5683 -153.1244 -152.2019 -3.6017 -4.1776 3.8747

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