GENERAL INFO

Title: 000055383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 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: -1022.41591468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9180 -1.7573 2.3908 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9948 -149.1657 -145.4742 -0.3688 -6.9790 1.9797

JOB |

Energies

Energy Value Units
SCF Done: -1022.41586578 Eh
Zero-point correction 0.461034 Eh
Thermal correction to Energy 0.485697 Eh
Thermal correction to Enthalpy 0.486641 Eh
Thermal correction to Gibbs Free Energy 0.402807 Eh
Sum of electronic and zero-point Energies -1021.954832 Eh
Sum of electronic and thermal Energies -1021.930168 Eh
Sum of electronic and thermal Enthalpies -1021.929224 Eh
Sum of electronic and thermal Free Energies -1022.013058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9820 0.8994 -2.7606 4.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8220 -148.3916 -147.1626 0.8254 7.2824 1.5611

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