GENERAL INFO

Title: 000065614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38401
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: -518.159876959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8061 0.7020 -3.9777 4.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8523 -69.8583 -75.4973 -5.0764 10.2726 4.2915

JOB |

Energies

Energy Value Units
SCF Done: -518.159849536 Eh
Zero-point correction 0.208056 Eh
Thermal correction to Energy 0.219044 Eh
Thermal correction to Enthalpy 0.219988 Eh
Thermal correction to Gibbs Free Energy 0.169398 Eh
Sum of electronic and zero-point Energies -517.951794 Eh
Sum of electronic and thermal Energies -517.940805 Eh
Sum of electronic and thermal Enthalpies -517.939861 Eh
Sum of electronic and thermal Free Energies -517.990451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5148 -3.2583 2.0125 4.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4542 -75.1794 -66.8241 10.7809 -1.7467 -0.0124

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