GENERAL INFO

Title: 000197628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -783.067551993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7838 0.5517 2.1247 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4833 -101.5063 -83.9697 12.7655 4.7382 -7.3369

JOB |

Energies

Energy Value Units
SCF Done: -783.067720388 Eh
Zero-point correction 0.263350 Eh
Thermal correction to Energy 0.279877 Eh
Thermal correction to Enthalpy 0.280822 Eh
Thermal correction to Gibbs Free Energy 0.219503 Eh
Sum of electronic and zero-point Energies -782.804370 Eh
Sum of electronic and thermal Energies -782.787843 Eh
Sum of electronic and thermal Enthalpies -782.786899 Eh
Sum of electronic and thermal Free Energies -782.848217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8878 0.5711 2.0280 2.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8654 -97.3876 -86.8712 12.8682 6.9106 -9.0243

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