GENERAL INFO

Title: 000218200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129634
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: -973.357376371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5444 0.3953 0.2150 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1095 -102.1688 -117.1615 -4.9969 3.1524 2.3538

JOB |

Energies

Energy Value Units
SCF Done: -973.357358406 Eh
Zero-point correction 0.288571 Eh
Thermal correction to Energy 0.309040 Eh
Thermal correction to Enthalpy 0.309984 Eh
Thermal correction to Gibbs Free Energy 0.237935 Eh
Sum of electronic and zero-point Energies -973.068788 Eh
Sum of electronic and thermal Energies -973.048318 Eh
Sum of electronic and thermal Enthalpies -973.047374 Eh
Sum of electronic and thermal Free Energies -973.119423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5143 0.5917 -0.0613 2.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3757 -101.6483 -117.1831 2.3082 3.9676 2.0217

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