GENERAL INFO

Title: 000078340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53183
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: -781.656603876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.9907 0.0004 5.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2603 -93.2275 -92.2957 0.0000 -0.0093 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -781.656603878 Eh
Zero-point correction 0.224262 Eh
Thermal correction to Energy 0.240846 Eh
Thermal correction to Enthalpy 0.241790 Eh
Thermal correction to Gibbs Free Energy 0.177146 Eh
Sum of electronic and zero-point Energies -781.432342 Eh
Sum of electronic and thermal Energies -781.415758 Eh
Sum of electronic and thermal Enthalpies -781.414814 Eh
Sum of electronic and thermal Free Energies -781.479458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.9907 -0.0005 5.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2604 -95.4307 -92.2957 0.0000 -0.0089 -0.0022

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