GENERAL INFO

Title: 000114537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 5
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: -934.121661100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 -1.6899 3.7498 4.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1047 -112.1905 -114.4093 -5.8871 -8.9758 3.1007

JOB |

Energies

Energy Value Units
SCF Done: -934.121658060 Eh
Zero-point correction 0.266200 Eh
Thermal correction to Energy 0.283591 Eh
Thermal correction to Enthalpy 0.284535 Eh
Thermal correction to Gibbs Free Energy 0.218754 Eh
Sum of electronic and zero-point Energies -933.855459 Eh
Sum of electronic and thermal Energies -933.838067 Eh
Sum of electronic and thermal Enthalpies -933.837123 Eh
Sum of electronic and thermal Free Energies -933.902904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4878 -1.5005 3.7908 4.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8645 -112.2644 -114.8284 -5.9334 -8.9148 2.9186

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