GENERAL INFO

Title: 000090220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 8
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: -1253.98509777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0393 -0.0293 -2.8122 9.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7989 -136.8522 -144.0893 -12.7714 1.7152 4.4178

JOB |

Energies

Energy Value Units
SCF Done: -1253.98502846 Eh
Zero-point correction 0.320257 Eh
Thermal correction to Energy 0.344074 Eh
Thermal correction to Enthalpy 0.345018 Eh
Thermal correction to Gibbs Free Energy 0.264538 Eh
Sum of electronic and zero-point Energies -1253.664771 Eh
Sum of electronic and thermal Energies -1253.640954 Eh
Sum of electronic and thermal Enthalpies -1253.640010 Eh
Sum of electronic and thermal Free Energies -1253.720491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0721 -0.4760 2.6616 9.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3665 -136.3713 -143.8067 10.5803 -1.3139 5.1240

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