GENERAL INFO

Title: 000016616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12300
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: -518.177037253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1999 -2.1096 3.1856 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6962 -66.5071 -76.4672 -3.9021 8.6658 0.9802

JOB |

Energies

Energy Value Units
SCF Done: -518.177066381 Eh
Zero-point correction 0.206729 Eh
Thermal correction to Energy 0.219133 Eh
Thermal correction to Enthalpy 0.220077 Eh
Thermal correction to Gibbs Free Energy 0.168243 Eh
Sum of electronic and zero-point Energies -517.970337 Eh
Sum of electronic and thermal Energies -517.957933 Eh
Sum of electronic and thermal Enthalpies -517.956989 Eh
Sum of electronic and thermal Free Energies -518.008824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0107 2.5158 -2.8826 3.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2860 -65.1030 -77.3168 4.7861 -7.3614 1.2903

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