GENERAL INFO

Title: 000097866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1244.47627479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8383 -4.0171 -0.8662 4.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4580 -156.1658 -153.4195 -22.0890 11.7152 8.2752

JOB |

Energies

Energy Value Units
SCF Done: -1244.47625178 Eh
Zero-point correction 0.419387 Eh
Thermal correction to Energy 0.447363 Eh
Thermal correction to Enthalpy 0.448307 Eh
Thermal correction to Gibbs Free Energy 0.357468 Eh
Sum of electronic and zero-point Energies -1244.056864 Eh
Sum of electronic and thermal Energies -1244.028889 Eh
Sum of electronic and thermal Enthalpies -1244.027945 Eh
Sum of electronic and thermal Free Energies -1244.118784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6736 -4.1746 0.6031 4.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0479 -156.8382 -155.0017 21.1653 11.9829 -9.6948

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