GENERAL INFO

Title: 000211245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.675713150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9577 3.1492 -0.2159 3.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7227 -84.2306 -86.3339 -8.4887 -8.5095 8.6750

JOB |

Energies

Energy Value Units
SCF Done: -781.675656483 Eh
Zero-point correction 0.225714 Eh
Thermal correction to Energy 0.241463 Eh
Thermal correction to Enthalpy 0.242407 Eh
Thermal correction to Gibbs Free Energy 0.180394 Eh
Sum of electronic and zero-point Energies -781.449943 Eh
Sum of electronic and thermal Energies -781.434194 Eh
Sum of electronic and thermal Enthalpies -781.433249 Eh
Sum of electronic and thermal Free Energies -781.495263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9057 -3.1433 -0.5324 3.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5845 -82.1211 -89.7091 -10.0784 8.2487 -7.0784

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