GENERAL INFO

Title: 000167945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -782.578523823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8296 -0.6495 -2.7861 5.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5627 -105.2812 -101.6215 -18.5390 -19.8328 -6.1852

JOB |

Energies

Energy Value Units
SCF Done: -782.578496848 Eh
Zero-point correction 0.248469 Eh
Thermal correction to Energy 0.264652 Eh
Thermal correction to Enthalpy 0.265596 Eh
Thermal correction to Gibbs Free Energy 0.204245 Eh
Sum of electronic and zero-point Energies -782.330028 Eh
Sum of electronic and thermal Energies -782.313845 Eh
Sum of electronic and thermal Enthalpies -782.312901 Eh
Sum of electronic and thermal Free Energies -782.374252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2606 1.2381 1.2158 5.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1137 -107.4718 -96.7100 22.3997 9.2835 -3.1452

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