GENERAL INFO

Title: 000215837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29NO3
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: -1248.85039721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7615 0.8147 0.6657 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1056 -158.1290 -180.2510 -16.7908 -14.0690 -3.0109

JOB |

Energies

Energy Value Units
SCF Done: -1248.85023709 Eh
Zero-point correction 0.484406 Eh
Thermal correction to Energy 0.510866 Eh
Thermal correction to Enthalpy 0.511810 Eh
Thermal correction to Gibbs Free Energy 0.421705 Eh
Sum of electronic and zero-point Energies -1248.365831 Eh
Sum of electronic and thermal Energies -1248.339371 Eh
Sum of electronic and thermal Enthalpies -1248.338427 Eh
Sum of electronic and thermal Free Energies -1248.428532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1612 -1.9801 0.3765 2.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6947 -171.4516 -177.1182 -11.2245 13.9694 8.1339

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