GENERAL INFO

Title: 000032782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19322
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: -518.175013755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9651 -1.3454 3.3809 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5779 -66.5156 -75.8402 -4.0140 10.9437 2.8728

JOB |

Energies

Energy Value Units
SCF Done: -518.174989859 Eh
Zero-point correction 0.207249 Eh
Thermal correction to Energy 0.219898 Eh
Thermal correction to Enthalpy 0.220842 Eh
Thermal correction to Gibbs Free Energy 0.164701 Eh
Sum of electronic and zero-point Energies -517.967741 Eh
Sum of electronic and thermal Energies -517.955092 Eh
Sum of electronic and thermal Enthalpies -517.954148 Eh
Sum of electronic and thermal Free Energies -518.010289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1045 0.0831 -3.5586 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0704 -65.7868 -75.9248 0.0272 -11.5782 -0.6123

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