GENERAL INFO

Title: 000192463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114596
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: -820.858285460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2596 -1.6802 3.8842 10.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3429 -110.8311 -96.7497 -1.0135 1.0375 7.7821

JOB |

Energies

Energy Value Units
SCF Done: -820.858292617 Eh
Zero-point correction 0.253776 Eh
Thermal correction to Energy 0.269923 Eh
Thermal correction to Enthalpy 0.270868 Eh
Thermal correction to Gibbs Free Energy 0.210733 Eh
Sum of electronic and zero-point Energies -820.604516 Eh
Sum of electronic and thermal Energies -820.588369 Eh
Sum of electronic and thermal Enthalpies -820.587425 Eh
Sum of electronic and thermal Free Energies -820.647559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2879 -1.7182 3.7989 10.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5028 -111.1617 -96.4317 -1.1413 1.5415 7.3585

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