GENERAL INFO

Title: 000237195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144690
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: -820.866422984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5552 4.5483 -1.8209 5.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2155 -88.3725 -97.1465 -22.9077 5.5704 7.1529

JOB |

Energies

Energy Value Units
SCF Done: -820.866426281 Eh
Zero-point correction 0.254839 Eh
Thermal correction to Energy 0.271454 Eh
Thermal correction to Enthalpy 0.272398 Eh
Thermal correction to Gibbs Free Energy 0.208379 Eh
Sum of electronic and zero-point Energies -820.611587 Eh
Sum of electronic and thermal Energies -820.594972 Eh
Sum of electronic and thermal Enthalpies -820.594028 Eh
Sum of electronic and thermal Free Energies -820.658047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8254 3.8251 2.8139 5.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2375 -82.8745 -99.9188 18.8453 11.0742 -3.8602

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