GENERAL INFO

Title: 000242223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO
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: -1099.75031127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 2.3127 -1.1557 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4231 -161.7489 -167.2198 2.7920 2.0734 -3.2727

JOB |

Energies

Energy Value Units
SCF Done: -1099.75029591 Eh
Zero-point correction 0.494521 Eh
Thermal correction to Energy 0.521694 Eh
Thermal correction to Enthalpy 0.522638 Eh
Thermal correction to Gibbs Free Energy 0.431818 Eh
Sum of electronic and zero-point Energies -1099.255774 Eh
Sum of electronic and thermal Energies -1099.228602 Eh
Sum of electronic and thermal Enthalpies -1099.227658 Eh
Sum of electronic and thermal Free Energies -1099.318478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3655 2.3031 1.1970 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2203 -161.9987 -167.1218 -1.6532 2.4492 3.3517

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