GENERAL INFO

Title: 000004991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 2 O 2
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: -609.709589443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7436 0.7139 -0.8773 4.8766

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.9064 -62.9396 -72.7408 -3.6599 3.2011 -6.4770

JOB |

Energies

Energy Value Units
SCF Done: -609.709599095 Eh
Zero-point correction 0.212254 Eh
Thermal correction to Energy 0.226162 Eh
Thermal correction to Enthalpy 0.227106 Eh
Thermal correction to Gibbs Free Energy 0.169083 Eh
Sum of electronic and zero-point Energies -609.497345 Eh
Sum of electronic and thermal Energies -609.483437 Eh
Sum of electronic and thermal Enthalpies -609.482493 Eh
Sum of electronic and thermal Free Energies -609.540516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2328 1.3053 0.0196 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.2947 -59.1252 -76.0585 5.8635 0.0298 -0.1044

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