GENERAL INFO

Title: 000010164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1204.00058665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2267 -2.4936 1.3869 3.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7672 -143.2408 -154.1931 -8.7384 -1.1151 1.6238

JOB |

Energies

Energy Value Units
SCF Done: -1204.00054265 Eh
Zero-point correction 0.372490 Eh
Thermal correction to Energy 0.395616 Eh
Thermal correction to Enthalpy 0.396560 Eh
Thermal correction to Gibbs Free Energy 0.320334 Eh
Sum of electronic and zero-point Energies -1203.628053 Eh
Sum of electronic and thermal Energies -1203.604927 Eh
Sum of electronic and thermal Enthalpies -1203.603982 Eh
Sum of electronic and thermal Free Energies -1203.680209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2543 2.3476 -1.6012 3.1062

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6776 -143.3868 -154.4616 8.5095 0.4279 0.7175

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