GENERAL INFO

Title: 000095441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60978
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: -820.910278510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6610 0.2414 0.3641 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8529 -90.5620 -101.3075 5.0253 -2.9509 5.3915

JOB |

Energies

Energy Value Units
SCF Done: -820.910254869 Eh
Zero-point correction 0.253624 Eh
Thermal correction to Energy 0.271054 Eh
Thermal correction to Enthalpy 0.271998 Eh
Thermal correction to Gibbs Free Energy 0.202206 Eh
Sum of electronic and zero-point Energies -820.656631 Eh
Sum of electronic and thermal Energies -820.639201 Eh
Sum of electronic and thermal Enthalpies -820.638257 Eh
Sum of electronic and thermal Free Energies -820.708048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6507 -0.2557 0.3996 1.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9984 -91.5471 -100.5227 5.3179 2.6273 -6.0136

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