GENERAL INFO

Title: 000161964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101426
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: -820.850441781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7103 -2.8620 5.4502 8.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0985 -107.0333 -109.9600 -8.5263 -0.5487 -1.3160

JOB |

Energies

Energy Value Units
SCF Done: -820.850435030 Eh
Zero-point correction 0.250131 Eh
Thermal correction to Energy 0.267828 Eh
Thermal correction to Enthalpy 0.268773 Eh
Thermal correction to Gibbs Free Energy 0.203590 Eh
Sum of electronic and zero-point Energies -820.600304 Eh
Sum of electronic and thermal Energies -820.582607 Eh
Sum of electronic and thermal Enthalpies -820.581662 Eh
Sum of electronic and thermal Free Energies -820.646845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8667 3.1271 -5.1291 8.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2028 -107.7103 -110.7858 7.4391 1.4121 -0.4737

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