GENERAL INFO

Title: 000115648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 1
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: -1077.72306343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2464 -3.8374 0.9925 3.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1448 -150.0871 -155.5771 -3.1435 -3.2985 -1.9645

JOB |

Energies

Energy Value Units
SCF Done: -1077.72303529 Eh
Zero-point correction 0.478219 Eh
Thermal correction to Energy 0.504205 Eh
Thermal correction to Enthalpy 0.505150 Eh
Thermal correction to Gibbs Free Energy 0.416066 Eh
Sum of electronic and zero-point Energies -1077.244817 Eh
Sum of electronic and thermal Energies -1077.218830 Eh
Sum of electronic and thermal Enthalpies -1077.217886 Eh
Sum of electronic and thermal Free Energies -1077.306970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 -3.7705 -1.2104 3.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3586 -150.1251 -155.5867 4.5510 -2.6199 1.9775

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