GENERAL INFO

Title: /COOEt/singlet product_COOEt_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216995
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C11H13NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -781.301493335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 -3.6844 -1.0414 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1682 -93.6459 -94.0596 -25.1385 -5.2754 1.1988

JOB |

Energies

Energy Value Units
SCF Done: -781.301493335 Eh
Zero-point correction 0.232059 Eh
Thermal correction to Energy 0.247608 Eh
Thermal correction to Enthalpy 0.248552 Eh
Thermal correction to Gibbs Free Energy 0.186913 Eh
Sum of electronic and zero-point Energies -781.069434 Eh
Sum of electronic and thermal Energies -781.053885 Eh
Sum of electronic and thermal Enthalpies -781.052941 Eh
Sum of electronic and thermal Free Energies -781.114580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 -3.6844 -1.0414 3.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1682 -93.6459 -94.0596 -25.1385 -5.2754 1.1988

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