GENERAL INFO

Title: 000128968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67446
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: -1028.62596892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3233 -3.0562 2.7510 4.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2748 -113.2533 -123.0299 17.3416 -12.2689 5.4625

JOB |

Energies

Energy Value Units
SCF Done: -1028.62596801 Eh
Zero-point correction 0.311395 Eh
Thermal correction to Energy 0.330924 Eh
Thermal correction to Enthalpy 0.331868 Eh
Thermal correction to Gibbs Free Energy 0.263974 Eh
Sum of electronic and zero-point Energies -1028.314573 Eh
Sum of electronic and thermal Energies -1028.295044 Eh
Sum of electronic and thermal Enthalpies -1028.294100 Eh
Sum of electronic and thermal Free Energies -1028.361994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3008 3.2425 -2.5403 4.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1202 -114.6289 -122.0472 -18.2391 10.9484 6.2750

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