GENERAL INFO

Title: 000088216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 3
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: -631.525644020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1461 1.9203 -0.9079 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0851 -75.6775 -79.5154 -2.8926 6.2620 2.6622

JOB |

Energies

Energy Value Units
SCF Done: -631.525640269 Eh
Zero-point correction 0.232769 Eh
Thermal correction to Energy 0.246397 Eh
Thermal correction to Enthalpy 0.247341 Eh
Thermal correction to Gibbs Free Energy 0.190145 Eh
Sum of electronic and zero-point Energies -631.292872 Eh
Sum of electronic and thermal Energies -631.279243 Eh
Sum of electronic and thermal Enthalpies -631.278299 Eh
Sum of electronic and thermal Free Energies -631.335495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -1.9355 -0.8517 2.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9143 -75.9695 -79.2327 -3.3188 -6.1954 -2.8225

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