GENERAL INFO

Title: 000201893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -820.886984271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8670 -0.1014 0.5250 4.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3048 -84.5902 -107.5080 -3.0992 6.3506 -0.2568

JOB |

Energies

Energy Value Units
SCF Done: -820.886985087 Eh
Zero-point correction 0.255451 Eh
Thermal correction to Energy 0.270771 Eh
Thermal correction to Enthalpy 0.271715 Eh
Thermal correction to Gibbs Free Energy 0.211639 Eh
Sum of electronic and zero-point Energies -820.631534 Eh
Sum of electronic and thermal Energies -820.616214 Eh
Sum of electronic and thermal Enthalpies -820.615270 Eh
Sum of electronic and thermal Free Energies -820.675346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7859 -4.6318 -1.3779 4.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1444 -79.1246 -106.6185 -2.5964 -7.0200 0.6301

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