GENERAL INFO

Title: 000124799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 5
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: -1359.80726357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 -4.5937 -1.6929 5.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1989 -181.9285 -174.1033 -1.5824 -3.2200 6.5088

JOB |

Energies

Energy Value Units
SCF Done: -1359.80729396 Eh
Zero-point correction 0.463891 Eh
Thermal correction to Energy 0.489657 Eh
Thermal correction to Enthalpy 0.490601 Eh
Thermal correction to Gibbs Free Energy 0.409080 Eh
Sum of electronic and zero-point Energies -1359.343403 Eh
Sum of electronic and thermal Energies -1359.317637 Eh
Sum of electronic and thermal Enthalpies -1359.316693 Eh
Sum of electronic and thermal Free Energies -1359.398214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 4.8573 1.9239 5.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5984 -180.1057 -173.6084 6.0499 1.9325 6.5749

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