GENERAL INFO

Title: 000195075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 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: -973.356307175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 0.4055 -0.8884 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9012 -105.8743 -117.2047 0.9908 0.8250 3.7449

JOB |

Energies

Energy Value Units
SCF Done: -973.356289897 Eh
Zero-point correction 0.294024 Eh
Thermal correction to Energy 0.312863 Eh
Thermal correction to Enthalpy 0.313807 Eh
Thermal correction to Gibbs Free Energy 0.241565 Eh
Sum of electronic and zero-point Energies -973.062266 Eh
Sum of electronic and thermal Energies -973.043427 Eh
Sum of electronic and thermal Enthalpies -973.042483 Eh
Sum of electronic and thermal Free Energies -973.114725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6771 -0.3545 -1.0002 1.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3770 -105.1558 -118.0222 1.6265 -0.8458 -1.9439

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