GENERAL INFO

Title: 000196242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 1
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: -480.078771180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3370 1.6532 -0.1149 1.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4598 -66.9135 -67.3160 5.7526 1.9423 0.1033

JOB |

Energies

Energy Value Units
SCF Done: -480.078765718 Eh
Zero-point correction 0.202700 Eh
Thermal correction to Energy 0.213859 Eh
Thermal correction to Enthalpy 0.214803 Eh
Thermal correction to Gibbs Free Energy 0.166362 Eh
Sum of electronic and zero-point Energies -479.876066 Eh
Sum of electronic and thermal Energies -479.864907 Eh
Sum of electronic and thermal Enthalpies -479.863963 Eh
Sum of electronic and thermal Free Energies -479.912404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 -1.6114 0.0218 1.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8695 -65.6756 -67.0112 6.1578 -2.8888 -0.7672

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