GENERAL INFO

Title: 000006669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1028.44312019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4613 -0.7775 -3.0541 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0531 -140.1663 -130.1345 -2.7722 -7.7128 0.3464

JOB |

Energies

Energy Value Units
SCF Done: -1028.44314869 Eh
Zero-point correction 0.301705 Eh
Thermal correction to Energy 0.324310 Eh
Thermal correction to Enthalpy 0.325255 Eh
Thermal correction to Gibbs Free Energy 0.250754 Eh
Sum of electronic and zero-point Energies -1028.141443 Eh
Sum of electronic and thermal Energies -1028.118838 Eh
Sum of electronic and thermal Enthalpies -1028.117894 Eh
Sum of electronic and thermal Free Energies -1028.192395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 0.4956 3.0476 3.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3548 -140.1442 -130.6244 1.9557 7.5112 -0.5414

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