GENERAL INFO

Title: 000052459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1259.22882476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2532 1.8712 -3.1708 10.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4486 -139.0707 -155.6752 -7.0417 6.5572 -10.7812

JOB |

Energies

Energy Value Units
SCF Done: -1259.22883040 Eh
Zero-point correction 0.384173 Eh
Thermal correction to Energy 0.411004 Eh
Thermal correction to Enthalpy 0.411948 Eh
Thermal correction to Gibbs Free Energy 0.322803 Eh
Sum of electronic and zero-point Energies -1258.844658 Eh
Sum of electronic and thermal Energies -1258.817826 Eh
Sum of electronic and thermal Enthalpies -1258.816882 Eh
Sum of electronic and thermal Free Energies -1258.906028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3652 -2.7178 1.9608 10.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2155 -134.0948 -161.2343 9.0801 -4.4908 -3.8091

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