GENERAL INFO

Title: 000108112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84620
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: -1131.32558307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1012 1.0191 -0.8409 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2401 -155.8941 -147.7377 -8.2760 9.2304 -1.9173

JOB |

Energies

Energy Value Units
SCF Done: -1131.32558909 Eh
Zero-point correction 0.407499 Eh
Thermal correction to Energy 0.434312 Eh
Thermal correction to Enthalpy 0.435256 Eh
Thermal correction to Gibbs Free Energy 0.348850 Eh
Sum of electronic and zero-point Energies -1130.918090 Eh
Sum of electronic and thermal Energies -1130.891277 Eh
Sum of electronic and thermal Enthalpies -1130.890333 Eh
Sum of electronic and thermal Free Energies -1130.976739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0505 -1.0211 0.9014 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5758 -156.8295 -147.2164 5.3143 -10.1698 -0.7875

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