GENERAL INFO

Title: 000219265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4
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: -744.794613829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 5.4996 1.2513 5.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4520 -98.4750 -87.8175 -4.7055 0.7041 6.2749

JOB |

Energies

Energy Value Units
SCF Done: -744.794608910 Eh
Zero-point correction 0.241536 Eh
Thermal correction to Energy 0.257948 Eh
Thermal correction to Enthalpy 0.258892 Eh
Thermal correction to Gibbs Free Energy 0.195106 Eh
Sum of electronic and zero-point Energies -744.553073 Eh
Sum of electronic and thermal Energies -744.536661 Eh
Sum of electronic and thermal Enthalpies -744.535717 Eh
Sum of electronic and thermal Free Energies -744.599503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1094 -4.8319 -2.9084 5.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3766 -105.5002 -86.8864 4.5491 2.2562 -0.7473

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