GENERAL INFO

Title: 000293439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190570
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: -820.820109117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0585 1.4450 1.2254 1.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1932 -92.6412 -101.8057 0.2569 1.7885 -0.8884

JOB |

Energies

Energy Value Units
SCF Done: -820.820084287 Eh
Zero-point correction 0.252279 Eh
Thermal correction to Energy 0.268952 Eh
Thermal correction to Enthalpy 0.269897 Eh
Thermal correction to Gibbs Free Energy 0.207573 Eh
Sum of electronic and zero-point Energies -820.567805 Eh
Sum of electronic and thermal Energies -820.551132 Eh
Sum of electronic and thermal Enthalpies -820.550188 Eh
Sum of electronic and thermal Free Energies -820.612512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 1.4141 1.2557 1.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9068 -92.4534 -100.4843 1.1634 4.6059 -0.0106

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