GENERAL INFO

Title: 000044812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1211.93975941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5021 -1.0846 0.3200 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1662 -165.6208 -162.1780 -2.1293 -4.1328 3.6746

JOB |

Energies

Energy Value Units
SCF Done: -1211.93973823 Eh
Zero-point correction 0.498173 Eh
Thermal correction to Energy 0.526030 Eh
Thermal correction to Enthalpy 0.526974 Eh
Thermal correction to Gibbs Free Energy 0.435848 Eh
Sum of electronic and zero-point Energies -1211.441565 Eh
Sum of electronic and thermal Energies -1211.413709 Eh
Sum of electronic and thermal Enthalpies -1211.412764 Eh
Sum of electronic and thermal Free Energies -1211.503890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4466 1.1348 0.5153 2.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9085 -165.1041 -162.4274 -2.5514 3.6697 -3.8054

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