GENERAL INFO

Title: 000002339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1298.64745617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1483 2.2749 -0.4399 3.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6072 -153.8455 -162.1197 -8.7211 5.7644 -1.0363

JOB |

Energies

Energy Value Units
SCF Done: -1298.64744621 Eh
Zero-point correction 0.413601 Eh
Thermal correction to Energy 0.441092 Eh
Thermal correction to Enthalpy 0.442036 Eh
Thermal correction to Gibbs Free Energy 0.349891 Eh
Sum of electronic and zero-point Energies -1298.233845 Eh
Sum of electronic and thermal Energies -1298.206354 Eh
Sum of electronic and thermal Enthalpies -1298.205410 Eh
Sum of electronic and thermal Free Energies -1298.297555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1871 2.2585 -0.3181 3.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6271 -154.2742 -162.2400 -8.4661 5.2063 -0.4541

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