GENERAL INFO

Title: 000065753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.05739962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5764 -0.7653 0.3697 1.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2459 -138.2708 -139.5178 -9.4015 -16.2040 2.3455

JOB |

Energies

Energy Value Units
SCF Done: -1035.05739137 Eh
Zero-point correction 0.397890 Eh
Thermal correction to Energy 0.420513 Eh
Thermal correction to Enthalpy 0.421457 Eh
Thermal correction to Gibbs Free Energy 0.343669 Eh
Sum of electronic and zero-point Energies -1034.659501 Eh
Sum of electronic and thermal Energies -1034.636879 Eh
Sum of electronic and thermal Enthalpies -1034.635934 Eh
Sum of electronic and thermal Free Energies -1034.713722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5717 0.0712 -0.8553 1.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9910 -140.1759 -141.0059 17.5303 0.0478 1.7893

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