GENERAL INFO

Title: 000138703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71880
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: -480.107164283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3891 0.0854 0.5966 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5052 -56.1154 -68.6581 -4.6265 1.8568 -0.3138

JOB |

Energies

Energy Value Units
SCF Done: -480.107156178 Eh
Zero-point correction 0.200414 Eh
Thermal correction to Energy 0.212838 Eh
Thermal correction to Enthalpy 0.213782 Eh
Thermal correction to Gibbs Free Energy 0.161143 Eh
Sum of electronic and zero-point Energies -479.906742 Eh
Sum of electronic and thermal Energies -479.894319 Eh
Sum of electronic and thermal Enthalpies -479.893374 Eh
Sum of electronic and thermal Free Energies -479.946013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4031 0.2234 -0.4358 4.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6353 -55.8138 -68.5140 3.7921 1.1320 0.2178

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