GENERAL INFO

Title: 000116051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 2
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: -1096.28230091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7021 0.4532 0.9888 1.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5259 -143.9811 -154.1361 9.0178 -2.0580 1.4673

JOB |

Energies

Energy Value Units
SCF Done: -1096.28234996 Eh
Zero-point correction 0.438841 Eh
Thermal correction to Energy 0.465524 Eh
Thermal correction to Enthalpy 0.466468 Eh
Thermal correction to Gibbs Free Energy 0.378329 Eh
Sum of electronic and zero-point Energies -1095.843509 Eh
Sum of electronic and thermal Energies -1095.816826 Eh
Sum of electronic and thermal Enthalpies -1095.815882 Eh
Sum of electronic and thermal Free Energies -1095.904021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6394 -0.3843 1.0586 1.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0146 -146.4588 -153.6185 8.7072 0.6316 -2.5512

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