GENERAL INFO

Title: 000113942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -781.898327849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3351 -0.9796 1.2100 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8379 -107.0964 -86.4232 5.3191 8.7784 -4.3010

JOB |

Energies

Energy Value Units
SCF Done: -781.898315406 Eh
Zero-point correction 0.239822 Eh
Thermal correction to Energy 0.256405 Eh
Thermal correction to Enthalpy 0.257349 Eh
Thermal correction to Gibbs Free Energy 0.194067 Eh
Sum of electronic and zero-point Energies -781.658493 Eh
Sum of electronic and thermal Energies -781.641911 Eh
Sum of electronic and thermal Enthalpies -781.640967 Eh
Sum of electronic and thermal Free Energies -781.704248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3403 -0.8371 1.2995 3.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0112 -107.8228 -86.0233 5.8778 8.3187 -2.6544

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