GENERAL INFO

Title: 000241263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H23NO
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: -1094.95091495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1579 1.3290 1.2252 2.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2653 -147.6185 -139.9530 5.9947 0.6061 9.4728

JOB |

Energies

Energy Value Units
SCF Done: -1094.95084872 Eh
Zero-point correction 0.407197 Eh
Thermal correction to Energy 0.430093 Eh
Thermal correction to Enthalpy 0.431037 Eh
Thermal correction to Gibbs Free Energy 0.351937 Eh
Sum of electronic and zero-point Energies -1094.543652 Eh
Sum of electronic and thermal Energies -1094.520755 Eh
Sum of electronic and thermal Enthalpies -1094.519811 Eh
Sum of electronic and thermal Free Energies -1094.598912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6986 0.6482 -1.1419 2.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0523 -153.9127 -139.9572 -5.8943 5.2900 -7.1373

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