GENERAL INFO

Title: 000016129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 4
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: -1131.26792778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -0.9246 3.3276 3.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8730 -139.1340 -138.2659 -12.8516 11.1317 -3.4930

JOB |

Energies

Energy Value Units
SCF Done: -1131.26796966 Eh
Zero-point correction 0.410969 Eh
Thermal correction to Energy 0.436757 Eh
Thermal correction to Enthalpy 0.437701 Eh
Thermal correction to Gibbs Free Energy 0.347013 Eh
Sum of electronic and zero-point Energies -1130.857001 Eh
Sum of electronic and thermal Energies -1130.831212 Eh
Sum of electronic and thermal Enthalpies -1130.830268 Eh
Sum of electronic and thermal Free Energies -1130.920957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 -1.4638 -3.0847 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2030 -139.7942 -140.0537 14.4350 8.0440 2.2949

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