GENERAL INFO

Title: 000212044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124195
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: -820.882887971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7064 2.4006 1.8260 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2363 -90.8633 -103.6830 3.8293 0.8379 0.8960

JOB |

Energies

Energy Value Units
SCF Done: -820.882898274 Eh
Zero-point correction 0.254238 Eh
Thermal correction to Energy 0.270577 Eh
Thermal correction to Enthalpy 0.271521 Eh
Thermal correction to Gibbs Free Energy 0.210296 Eh
Sum of electronic and zero-point Energies -820.628660 Eh
Sum of electronic and thermal Energies -820.612321 Eh
Sum of electronic and thermal Enthalpies -820.611377 Eh
Sum of electronic and thermal Free Energies -820.672602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1359 1.4029 -2.1504 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6507 -93.4976 -101.9178 -4.3199 2.2487 -4.1204

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