GENERAL INFO

Title: 000010727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6418
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: -518.156105787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 4.0908 -0.5263 4.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1534 -76.8401 -70.7289 5.2841 0.1406 5.8274

JOB |

Energies

Energy Value Units
SCF Done: -518.156106911 Eh
Zero-point correction 0.207475 Eh
Thermal correction to Energy 0.219378 Eh
Thermal correction to Enthalpy 0.220322 Eh
Thermal correction to Gibbs Free Energy 0.169065 Eh
Sum of electronic and zero-point Energies -517.948631 Eh
Sum of electronic and thermal Energies -517.936729 Eh
Sum of electronic and thermal Enthalpies -517.935785 Eh
Sum of electronic and thermal Free Energies -517.987042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 4.1033 0.2364 4.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2481 -78.2597 -69.9349 -4.3765 0.5967 -5.3252

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