GENERAL INFO

Title: 000140037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -822.118650332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1953 2.5416 -1.5490 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4173 -98.0820 -102.7244 16.5160 4.3198 -2.6936

JOB |

Energies

Energy Value Units
SCF Done: -822.118624455 Eh
Zero-point correction 0.273241 Eh
Thermal correction to Energy 0.293299 Eh
Thermal correction to Enthalpy 0.294244 Eh
Thermal correction to Gibbs Free Energy 0.219122 Eh
Sum of electronic and zero-point Energies -821.845384 Eh
Sum of electronic and thermal Energies -821.825325 Eh
Sum of electronic and thermal Enthalpies -821.824381 Eh
Sum of electronic and thermal Free Energies -821.899502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2100 2.3732 -1.7947 2.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1958 -98.8958 -102.3596 16.8527 2.2671 -3.2421

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