GENERAL INFO

Title: 000029374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22457
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: -820.904161345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6815 0.3225 2.5371 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2542 -96.3329 -100.6732 7.5034 13.1267 -3.9164

JOB |

Energies

Energy Value Units
SCF Done: -820.904137608 Eh
Zero-point correction 0.253369 Eh
Thermal correction to Energy 0.270251 Eh
Thermal correction to Enthalpy 0.271196 Eh
Thermal correction to Gibbs Free Energy 0.207946 Eh
Sum of electronic and zero-point Energies -820.650768 Eh
Sum of electronic and thermal Energies -820.633886 Eh
Sum of electronic and thermal Enthalpies -820.632942 Eh
Sum of electronic and thermal Free Energies -820.696192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6247 -0.2186 -2.5628 2.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8073 -93.6614 -101.6056 -9.9590 -12.5190 -2.0709

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