GENERAL INFO

Title: 000162692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.651612024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7405 2.4636 -1.1272 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0679 -85.2235 -97.7516 -18.7461 -5.9534 -0.1342

JOB |

Energies

Energy Value Units
SCF Done: -781.651613849 Eh
Zero-point correction 0.226038 Eh
Thermal correction to Energy 0.241124 Eh
Thermal correction to Enthalpy 0.242068 Eh
Thermal correction to Gibbs Free Energy 0.184310 Eh
Sum of electronic and zero-point Energies -781.425576 Eh
Sum of electronic and thermal Energies -781.410490 Eh
Sum of electronic and thermal Enthalpies -781.409546 Eh
Sum of electronic and thermal Free Energies -781.467303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7414 2.4672 1.1189 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5232 -85.6395 -98.0719 18.8069 -5.9353 0.2054

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