GENERAL INFO

Title: 000250541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.301973906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3742 2.0214 -3.7327 6.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7854 -125.3968 -110.9220 -3.4809 2.3052 8.7754

JOB |

Energies

Energy Value Units
SCF Done: -974.301917079 Eh
Zero-point correction 0.298676 Eh
Thermal correction to Energy 0.318827 Eh
Thermal correction to Enthalpy 0.319771 Eh
Thermal correction to Gibbs Free Energy 0.245908 Eh
Sum of electronic and zero-point Energies -974.003241 Eh
Sum of electronic and thermal Energies -973.983090 Eh
Sum of electronic and thermal Enthalpies -973.982146 Eh
Sum of electronic and thermal Free Energies -974.056009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5094 0.3094 -4.0569 6.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0738 -121.6152 -113.3170 -3.8955 4.7503 9.2960

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