GENERAL INFO

Title: 000053412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 6
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: -1338.02012246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 2.1486 1.4967 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9100 -153.3984 -165.1786 7.3985 4.8873 -8.4578

JOB |

Energies

Energy Value Units
SCF Done: -1338.02003138 Eh
Zero-point correction 0.457759 Eh
Thermal correction to Energy 0.487059 Eh
Thermal correction to Enthalpy 0.488003 Eh
Thermal correction to Gibbs Free Energy 0.393865 Eh
Sum of electronic and zero-point Energies -1337.562272 Eh
Sum of electronic and thermal Energies -1337.532972 Eh
Sum of electronic and thermal Enthalpies -1337.532028 Eh
Sum of electronic and thermal Free Energies -1337.626167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 -2.1249 -1.7906 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4973 -153.1321 -167.5859 -5.1509 -4.8839 -7.5715

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