GENERAL INFO

Title: 000059653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 3
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: -1171.49243411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2823 0.6106 -0.5410 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1928 -156.6345 -159.2339 -0.4554 3.4356 0.1997

JOB |

Energies

Energy Value Units
SCF Done: -1171.49250299 Eh
Zero-point correction 0.452198 Eh
Thermal correction to Energy 0.475143 Eh
Thermal correction to Enthalpy 0.476087 Eh
Thermal correction to Gibbs Free Energy 0.398659 Eh
Sum of electronic and zero-point Energies -1171.040305 Eh
Sum of electronic and thermal Energies -1171.017360 Eh
Sum of electronic and thermal Enthalpies -1171.016416 Eh
Sum of electronic and thermal Free Energies -1171.093844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 0.6682 0.5828 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4930 -156.5014 -159.1263 0.5043 3.3849 -0.0453

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