GENERAL INFO

Title: 000272985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.112379048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 -5.1291 -0.3160 5.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6438 -100.2021 -103.4721 0.4432 -0.1347 -5.5573

JOB |

Energies

Energy Value Units
SCF Done: -786.112407530 Eh
Zero-point correction 0.296978 Eh
Thermal correction to Energy 0.315560 Eh
Thermal correction to Enthalpy 0.316505 Eh
Thermal correction to Gibbs Free Energy 0.250587 Eh
Sum of electronic and zero-point Energies -785.815429 Eh
Sum of electronic and thermal Energies -785.796847 Eh
Sum of electronic and thermal Enthalpies -785.795903 Eh
Sum of electronic and thermal Free Energies -785.861821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3931 -4.8604 1.7353 5.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9199 -97.4511 -105.2636 0.6034 -3.6599 3.1699

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