GENERAL INFO

Title: 000048625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1116.15324294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0653 7.5177 -0.2120 10.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9394 -125.8015 -146.3583 8.6442 5.1016 -7.5677

JOB |

Energies

Energy Value Units
SCF Done: -1116.15326615 Eh
Zero-point correction 0.495196 Eh
Thermal correction to Energy 0.521827 Eh
Thermal correction to Enthalpy 0.522771 Eh
Thermal correction to Gibbs Free Energy 0.437958 Eh
Sum of electronic and zero-point Energies -1115.658070 Eh
Sum of electronic and thermal Energies -1115.631440 Eh
Sum of electronic and thermal Enthalpies -1115.630495 Eh
Sum of electronic and thermal Free Energies -1115.715308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2767 7.0694 0.3841 10.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1575 -125.6842 -146.9636 8.9744 4.8016 -6.4625

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