GENERAL INFO

Title: 000154549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -780.656706373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 -1.9833 -3.9222 4.5742

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1536 -91.7195 -87.5687 -4.4576 -4.9071 3.1979

JOB |

Energies

Energy Value Units
SCF Done: -780.656592949 Eh
Zero-point correction 0.215729 Eh
Thermal correction to Energy 0.231874 Eh
Thermal correction to Enthalpy 0.232819 Eh
Thermal correction to Gibbs Free Energy 0.171988 Eh
Sum of electronic and zero-point Energies -780.440864 Eh
Sum of electronic and thermal Energies -780.424718 Eh
Sum of electronic and thermal Enthalpies -780.423774 Eh
Sum of electronic and thermal Free Energies -780.484605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2283 1.4033 4.1771 4.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3237 -92.1246 -88.0312 4.5696 5.2188 2.3602

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