GENERAL INFO

Title: 000231492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.796853777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 4.9144 0.0997 4.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3273 -96.5460 -107.6146 16.5514 0.2188 0.1654

JOB |

Energies

Energy Value Units
SCF Done: -820.796861308 Eh
Zero-point correction 0.252859 Eh
Thermal correction to Energy 0.268320 Eh
Thermal correction to Enthalpy 0.269264 Eh
Thermal correction to Gibbs Free Energy 0.208426 Eh
Sum of electronic and zero-point Energies -820.544002 Eh
Sum of electronic and thermal Energies -820.528542 Eh
Sum of electronic and thermal Enthalpies -820.527598 Eh
Sum of electronic and thermal Free Energies -820.588435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 -4.9134 -0.0088 4.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2645 -96.7419 -107.6174 15.9114 0.0497 -0.0047

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