GENERAL INFO

Title: 000154236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.108087517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7946 3.8108 -0.9135 4.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3951 -106.5557 -105.4878 -7.5062 -12.5533 -5.7066

JOB |

Energies

Energy Value Units
SCF Done: -860.108073990 Eh
Zero-point correction 0.280194 Eh
Thermal correction to Energy 0.298722 Eh
Thermal correction to Enthalpy 0.299666 Eh
Thermal correction to Gibbs Free Energy 0.228446 Eh
Sum of electronic and zero-point Energies -859.827880 Eh
Sum of electronic and thermal Energies -859.809352 Eh
Sum of electronic and thermal Enthalpies -859.808408 Eh
Sum of electronic and thermal Free Energies -859.879628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8685 -2.5001 2.9472 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1881 -101.7106 -110.7693 8.4765 11.9788 -2.3733

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