GENERAL INFO

Title: 000107573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84922
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: -1028.67600267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6036 -1.5825 -5.1483 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7062 -106.9256 -128.3086 5.6188 -10.1369 10.8714

JOB |

Energies

Energy Value Units
SCF Done: -1028.67597727 Eh
Zero-point correction 0.307728 Eh
Thermal correction to Energy 0.329033 Eh
Thermal correction to Enthalpy 0.329977 Eh
Thermal correction to Gibbs Free Energy 0.252280 Eh
Sum of electronic and zero-point Energies -1028.368250 Eh
Sum of electronic and thermal Energies -1028.346944 Eh
Sum of electronic and thermal Enthalpies -1028.346000 Eh
Sum of electronic and thermal Free Energies -1028.423697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3659 1.3730 -5.2751 5.6194

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7018 -109.3188 -125.9268 5.4861 8.6178 -12.9843

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