GENERAL INFO

Title: 000142642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76223
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: -480.086120973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2592 1.3134 -0.0009 3.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4665 -65.7937 -60.8210 2.8515 0.0007 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -480.086078954 Eh
Zero-point correction 0.207823 Eh
Thermal correction to Energy 0.215825 Eh
Thermal correction to Enthalpy 0.216769 Eh
Thermal correction to Gibbs Free Energy 0.175470 Eh
Sum of electronic and zero-point Energies -479.878256 Eh
Sum of electronic and thermal Energies -479.870254 Eh
Sum of electronic and thermal Enthalpies -479.869310 Eh
Sum of electronic and thermal Free Energies -479.910609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3572 -0.0001 1.0384 3.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0312 -60.8209 -66.3684 -0.0001 3.9127 0.0001

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