GENERAL INFO

Title: 000262128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO
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: -1061.65887334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 -0.4978 -0.3642 0.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8845 -145.0765 -153.8890 0.3801 3.0796 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -1061.65890123 Eh
Zero-point correction 0.491694 Eh
Thermal correction to Energy 0.516157 Eh
Thermal correction to Enthalpy 0.517101 Eh
Thermal correction to Gibbs Free Energy 0.433604 Eh
Sum of electronic and zero-point Energies -1061.167207 Eh
Sum of electronic and thermal Energies -1061.142745 Eh
Sum of electronic and thermal Enthalpies -1061.141800 Eh
Sum of electronic and thermal Free Energies -1061.225297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -0.5274 0.3205 0.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8138 -145.0614 -153.9680 -0.2825 3.0910 0.4965

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