GENERAL INFO

Title: 000215240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.276114609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9940 -5.3504 -0.6233 5.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6538 -128.4595 -121.6061 11.6158 -1.2755 4.5748

JOB |

Energies

Energy Value Units
SCF Done: -973.276090996 Eh
Zero-point correction 0.288401 Eh
Thermal correction to Energy 0.309029 Eh
Thermal correction to Enthalpy 0.309973 Eh
Thermal correction to Gibbs Free Energy 0.236652 Eh
Sum of electronic and zero-point Energies -972.987690 Eh
Sum of electronic and thermal Energies -972.967062 Eh
Sum of electronic and thermal Enthalpies -972.966118 Eh
Sum of electronic and thermal Free Energies -973.039438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8499 -5.2691 -1.2326 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2226 -129.9376 -120.6276 11.4884 -0.2676 3.4831

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