GENERAL INFO

Title: 000032104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19774
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: -820.866702458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8327 0.3719 -1.0561 2.1476

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1239 -85.9524 -97.0215 13.1543 -7.6485 -0.7180

JOB |

Energies

Energy Value Units
SCF Done: -820.866709323 Eh
Zero-point correction 0.252872 Eh
Thermal correction to Energy 0.269803 Eh
Thermal correction to Enthalpy 0.270747 Eh
Thermal correction to Gibbs Free Energy 0.207988 Eh
Sum of electronic and zero-point Energies -820.613837 Eh
Sum of electronic and thermal Energies -820.596906 Eh
Sum of electronic and thermal Enthalpies -820.595962 Eh
Sum of electronic and thermal Free Energies -820.658722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8680 0.4782 0.9458 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5472 -84.9825 -97.8527 -12.8568 -7.1442 -0.1495

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