GENERAL INFO

Title: 000069700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49740
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: -480.062395381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9633 1.6471 0.1015 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5313 -60.6846 -71.1235 5.9482 0.1815 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -480.062390026 Eh
Zero-point correction 0.201385 Eh
Thermal correction to Energy 0.212999 Eh
Thermal correction to Enthalpy 0.213943 Eh
Thermal correction to Gibbs Free Energy 0.163798 Eh
Sum of electronic and zero-point Energies -479.861005 Eh
Sum of electronic and thermal Energies -479.849391 Eh
Sum of electronic and thermal Enthalpies -479.848447 Eh
Sum of electronic and thermal Free Energies -479.898592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9378 -1.6802 -0.0030 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5144 -61.0070 -71.1361 -5.9672 -0.0071 -0.0047

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