GENERAL INFO

Title: 000148424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 7
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: -1466.00176479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0274 -2.0953 0.0635 2.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7058 -248.1795 -174.9802 50.0630 -0.8546 4.4696

JOB |

Energies

Energy Value Units
SCF Done: -1466.00171645 Eh
Zero-point correction 0.428045 Eh
Thermal correction to Energy 0.458417 Eh
Thermal correction to Enthalpy 0.459361 Eh
Thermal correction to Gibbs Free Energy 0.360647 Eh
Sum of electronic and zero-point Energies -1465.573672 Eh
Sum of electronic and thermal Energies -1465.543299 Eh
Sum of electronic and thermal Enthalpies -1465.542355 Eh
Sum of electronic and thermal Free Energies -1465.641070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1223 -2.0469 0.0178 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5200 -252.5969 -174.7760 45.7714 -0.1724 -0.1021

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