GENERAL INFO

Title: 000094331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -782.823491047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 2.0067 -1.0404 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8029 -77.0875 -97.0216 3.2473 3.2434 3.3288

JOB |

Energies

Energy Value Units
SCF Done: -782.823441853 Eh
Zero-point correction 0.246242 Eh
Thermal correction to Energy 0.263096 Eh
Thermal correction to Enthalpy 0.264041 Eh
Thermal correction to Gibbs Free Energy 0.201938 Eh
Sum of electronic and zero-point Energies -782.577200 Eh
Sum of electronic and thermal Energies -782.560346 Eh
Sum of electronic and thermal Enthalpies -782.559401 Eh
Sum of electronic and thermal Free Energies -782.621504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4429 -2.0317 0.9994 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5438 -77.0116 -97.5737 -4.1791 -2.8859 1.8589

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