GENERAL INFO

Title: 000295985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO3
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: -1175.13260588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 2.0464 4.2168 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8181 -160.6582 -164.5083 3.3713 10.7399 -4.9652

JOB |

Energies

Energy Value Units
SCF Done: -1175.13252084 Eh
Zero-point correction 0.513945 Eh
Thermal correction to Energy 0.541094 Eh
Thermal correction to Enthalpy 0.542038 Eh
Thermal correction to Gibbs Free Energy 0.456945 Eh
Sum of electronic and zero-point Energies -1174.618576 Eh
Sum of electronic and thermal Energies -1174.591427 Eh
Sum of electronic and thermal Enthalpies -1174.590483 Eh
Sum of electronic and thermal Free Energies -1174.675575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2407 3.6942 -2.8763 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0961 -164.6100 -160.8640 -7.3267 6.9129 4.7723

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