GENERAL INFO

Title: 000287817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184672
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: -1094.89514858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8569 -0.3935 0.5367 1.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3035 -141.2076 -151.5980 -8.7102 -1.7042 -2.3095

JOB |

Energies

Energy Value Units
SCF Done: -1094.89513782 Eh
Zero-point correction 0.406351 Eh
Thermal correction to Energy 0.429682 Eh
Thermal correction to Enthalpy 0.430626 Eh
Thermal correction to Gibbs Free Energy 0.351330 Eh
Sum of electronic and zero-point Energies -1094.488787 Eh
Sum of electronic and thermal Energies -1094.465456 Eh
Sum of electronic and thermal Enthalpies -1094.464512 Eh
Sum of electronic and thermal Free Energies -1094.543808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9202 0.5610 -0.1276 1.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2638 -151.1922 -146.5025 0.2600 10.1158 -3.1951

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