GENERAL INFO

Title: 000008656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -518.179359365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3582 -4.4164 0.0098 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8650 -66.5631 -75.1071 -9.7004 0.0289 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -518.179366547 Eh
Zero-point correction 0.206871 Eh
Thermal correction to Energy 0.218487 Eh
Thermal correction to Enthalpy 0.219431 Eh
Thermal correction to Gibbs Free Energy 0.169313 Eh
Sum of electronic and zero-point Energies -517.972496 Eh
Sum of electronic and thermal Energies -517.960880 Eh
Sum of electronic and thermal Enthalpies -517.959936 Eh
Sum of electronic and thermal Free Energies -518.010054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2973 -4.4346 0.0096 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4998 -67.5385 -75.1071 -9.6654 0.0297 0.0047

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