GENERAL INFO

Title: 000060403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 3
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: -1111.42560200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0909 3.1062 -1.4027 3.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1362 -133.4708 -145.7690 -1.8493 5.3953 -2.5172

JOB |

Energies

Energy Value Units
SCF Done: -1111.42563975 Eh
Zero-point correction 0.422692 Eh
Thermal correction to Energy 0.447984 Eh
Thermal correction to Enthalpy 0.448928 Eh
Thermal correction to Gibbs Free Energy 0.365684 Eh
Sum of electronic and zero-point Energies -1111.002948 Eh
Sum of electronic and thermal Energies -1110.977656 Eh
Sum of electronic and thermal Enthalpies -1110.976711 Eh
Sum of electronic and thermal Free Energies -1111.059955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4884 3.1192 -0.2661 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3794 -134.5943 -146.1148 2.0874 1.9142 -4.2557

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