GENERAL INFO

Title: 000173804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107494
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: -781.681716826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4504 0.1524 1.0387 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4743 -89.1792 -95.9808 1.3990 -3.7105 -3.4228

JOB |

Energies

Energy Value Units
SCF Done: -781.681728600 Eh
Zero-point correction 0.225647 Eh
Thermal correction to Energy 0.241707 Eh
Thermal correction to Enthalpy 0.242651 Eh
Thermal correction to Gibbs Free Energy 0.179451 Eh
Sum of electronic and zero-point Energies -781.456081 Eh
Sum of electronic and thermal Energies -781.440022 Eh
Sum of electronic and thermal Enthalpies -781.439078 Eh
Sum of electronic and thermal Free Energies -781.502278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4219 -0.1276 1.0540 1.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6296 -89.0181 -95.9896 1.2556 4.5721 3.2466

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