GENERAL INFO

Title: 000220589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO6
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: -1009.16966940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3901 1.4222 -1.4871 8.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2648 -103.2728 -118.2428 4.2227 2.6786 -1.8937

JOB |

Energies

Energy Value Units
SCF Done: -1009.16964683 Eh
Zero-point correction 0.265540 Eh
Thermal correction to Energy 0.285365 Eh
Thermal correction to Enthalpy 0.286310 Eh
Thermal correction to Gibbs Free Energy 0.212921 Eh
Sum of electronic and zero-point Energies -1008.904107 Eh
Sum of electronic and thermal Energies -1008.884281 Eh
Sum of electronic and thermal Enthalpies -1008.883337 Eh
Sum of electronic and thermal Free Energies -1008.956725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5196 1.1871 -0.8004 8.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2197 -102.7423 -119.0018 1.8645 4.7317 -1.3026

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