GENERAL INFO

Title: 000022391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19251
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: -1022.40716306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8186 -1.3176 -1.4855 2.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0493 -141.6971 -153.9238 -2.3498 -8.7687 1.2195

JOB |

Energies

Energy Value Units
SCF Done: -1022.40713028 Eh
Zero-point correction 0.462165 Eh
Thermal correction to Energy 0.486114 Eh
Thermal correction to Enthalpy 0.487058 Eh
Thermal correction to Gibbs Free Energy 0.406977 Eh
Sum of electronic and zero-point Energies -1021.944965 Eh
Sum of electronic and thermal Energies -1021.921016 Eh
Sum of electronic and thermal Enthalpies -1021.920072 Eh
Sum of electronic and thermal Free Energies -1022.000153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 -1.2317 -1.5698 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7002 -142.1705 -153.4142 -1.9948 -9.2061 1.9446

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