GENERAL INFO

Title: 000102958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 5
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: -989.434415178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5768 0.0115 -0.9111 4.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2771 -112.9176 -112.3138 -1.3263 1.5851 -8.3381

JOB |

Energies

Energy Value Units
SCF Done: -989.434460094 Eh
Zero-point correction 0.281088 Eh
Thermal correction to Energy 0.301018 Eh
Thermal correction to Enthalpy 0.301962 Eh
Thermal correction to Gibbs Free Energy 0.228263 Eh
Sum of electronic and zero-point Energies -989.153372 Eh
Sum of electronic and thermal Energies -989.133442 Eh
Sum of electronic and thermal Enthalpies -989.132498 Eh
Sum of electronic and thermal Free Energies -989.206197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5829 0.5914 -0.6493 4.6663

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7801 -118.0101 -107.6886 -2.2019 -3.9133 6.3256

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