GENERAL INFO

Title: 000118280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93134
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: -1131.27543161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 -3.4936 4.3446 6.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2693 -147.8739 -146.3190 1.3845 6.1055 -16.2108

JOB |

Energies

Energy Value Units
SCF Done: -1131.27536207 Eh
Zero-point correction 0.409927 Eh
Thermal correction to Energy 0.435670 Eh
Thermal correction to Enthalpy 0.436614 Eh
Thermal correction to Gibbs Free Energy 0.349546 Eh
Sum of electronic and zero-point Energies -1130.865435 Eh
Sum of electronic and thermal Energies -1130.839692 Eh
Sum of electronic and thermal Enthalpies -1130.838748 Eh
Sum of electronic and thermal Free Energies -1130.925816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9201 4.0474 -4.4009 6.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9379 -148.1784 -146.0150 -0.6298 -10.1368 -13.7953

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