GENERAL INFO

Title: 000216120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1135.58580143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1883 1.0390 -0.0575 1.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6283 -154.8002 -153.7647 0.3031 1.9587 -1.8365

JOB |

Energies

Energy Value Units
SCF Done: -1135.58581990 Eh
Zero-point correction 0.473023 Eh
Thermal correction to Energy 0.498370 Eh
Thermal correction to Enthalpy 0.499314 Eh
Thermal correction to Gibbs Free Energy 0.412577 Eh
Sum of electronic and zero-point Energies -1135.112796 Eh
Sum of electronic and thermal Energies -1135.087450 Eh
Sum of electronic and thermal Enthalpies -1135.086506 Eh
Sum of electronic and thermal Free Energies -1135.173243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1867 -1.0244 -0.1844 1.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7492 -154.0622 -154.6078 -0.0947 -2.0708 -1.8400

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