GENERAL INFO

Title: 000026309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17109
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: -1297.44744462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7930 -1.8534 -0.1757 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7601 -134.7228 -168.2407 11.4496 0.1749 2.1911

JOB |

Energies

Energy Value Units
SCF Done: -1297.44744694 Eh
Zero-point correction 0.393542 Eh
Thermal correction to Energy 0.420375 Eh
Thermal correction to Enthalpy 0.421319 Eh
Thermal correction to Gibbs Free Energy 0.333368 Eh
Sum of electronic and zero-point Energies -1297.053905 Eh
Sum of electronic and thermal Energies -1297.027072 Eh
Sum of electronic and thermal Enthalpies -1297.026128 Eh
Sum of electronic and thermal Free Energies -1297.114079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7235 -1.9857 -0.2094 4.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4890 -135.8322 -167.8067 11.1520 1.3976 4.3921

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