GENERAL INFO

Title: 000299987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187665
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: -781.584588565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3391 0.0751 -0.2976 5.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9882 -88.8416 -98.4176 -3.4967 14.9521 2.5772

JOB |

Energies

Energy Value Units
SCF Done: -781.584581186 Eh
Zero-point correction 0.225006 Eh
Thermal correction to Energy 0.240789 Eh
Thermal correction to Enthalpy 0.241733 Eh
Thermal correction to Gibbs Free Energy 0.173850 Eh
Sum of electronic and zero-point Energies -781.359575 Eh
Sum of electronic and thermal Energies -781.343792 Eh
Sum of electronic and thermal Enthalpies -781.342848 Eh
Sum of electronic and thermal Free Energies -781.410731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3394 0.0727 -0.2910 5.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5982 -88.7689 -98.4302 3.7811 -14.6978 2.4290

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