GENERAL INFO

Title: 000070143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47324
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: -518.171468553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 1.6718 1.0929 3.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5491 -64.5323 -71.3605 -6.9249 0.8209 -1.2676

JOB |

Energies

Energy Value Units
SCF Done: -518.171498050 Eh
Zero-point correction 0.208651 Eh
Thermal correction to Energy 0.220549 Eh
Thermal correction to Enthalpy 0.221493 Eh
Thermal correction to Gibbs Free Energy 0.168507 Eh
Sum of electronic and zero-point Energies -517.962847 Eh
Sum of electronic and thermal Energies -517.950950 Eh
Sum of electronic and thermal Enthalpies -517.950005 Eh
Sum of electronic and thermal Free Energies -518.002991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4133 1.6764 -1.1963 3.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8184 -64.4650 -71.3431 6.2643 0.1782 2.0067

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