GENERAL INFO

Title: 000157359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1297.44861938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 3.2267 0.4808 3.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6698 -149.1457 -167.2380 -2.2238 3.8747 -6.6417

JOB |

Energies

Energy Value Units
SCF Done: -1297.44845572 Eh
Zero-point correction 0.392870 Eh
Thermal correction to Energy 0.417830 Eh
Thermal correction to Enthalpy 0.418775 Eh
Thermal correction to Gibbs Free Energy 0.336847 Eh
Sum of electronic and zero-point Energies -1297.055586 Eh
Sum of electronic and thermal Energies -1297.030625 Eh
Sum of electronic and thermal Enthalpies -1297.029681 Eh
Sum of electronic and thermal Free Energies -1297.111609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1337 3.0477 0.6307 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9711 -149.2020 -167.7089 2.4745 2.8937 -6.6239

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