GENERAL INFO

Title: 000147605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80744
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: -781.572743440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1813 -0.3507 0.0024 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9607 -97.5841 -87.1225 -16.6472 -0.0108 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -781.572743998 Eh
Zero-point correction 0.224038 Eh
Thermal correction to Energy 0.238332 Eh
Thermal correction to Enthalpy 0.239276 Eh
Thermal correction to Gibbs Free Energy 0.180367 Eh
Sum of electronic and zero-point Energies -781.348706 Eh
Sum of electronic and thermal Energies -781.334412 Eh
Sum of electronic and thermal Enthalpies -781.333468 Eh
Sum of electronic and thermal Free Energies -781.392377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1784 -0.3841 0.0027 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9942 -97.8205 -87.1248 16.7565 -0.2354 0.1573

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