GENERAL INFO

Title: 000030522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20806
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: -1022.40228560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0049 0.6483 -1.1008 1.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5985 -142.6591 -148.0948 -4.8216 -0.6173 -1.2078

JOB |

Energies

Energy Value Units
SCF Done: -1022.40228026 Eh
Zero-point correction 0.464374 Eh
Thermal correction to Energy 0.487103 Eh
Thermal correction to Enthalpy 0.488048 Eh
Thermal correction to Gibbs Free Energy 0.411234 Eh
Sum of electronic and zero-point Energies -1021.937906 Eh
Sum of electronic and thermal Energies -1021.915177 Eh
Sum of electronic and thermal Enthalpies -1021.914233 Eh
Sum of electronic and thermal Free Energies -1021.991046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.6841 -1.0790 1.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4763 -142.7203 -148.1215 -4.9146 0.5911 1.0823

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