GENERAL INFO

Title: 000133368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68393
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: -480.100529487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6878 3.3459 0.3757 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1160 -65.3895 -67.4175 10.5540 -0.0746 -0.4706

JOB |

Energies

Energy Value Units
SCF Done: -480.100531605 Eh
Zero-point correction 0.204913 Eh
Thermal correction to Energy 0.214719 Eh
Thermal correction to Enthalpy 0.215663 Eh
Thermal correction to Gibbs Free Energy 0.169606 Eh
Sum of electronic and zero-point Energies -479.895618 Eh
Sum of electronic and thermal Energies -479.885813 Eh
Sum of electronic and thermal Enthalpies -479.884869 Eh
Sum of electronic and thermal Free Energies -479.930926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6146 -3.3647 0.3325 3.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6128 -65.9087 -67.4007 10.2878 0.0592 0.3076

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