GENERAL INFO

Title: 000117664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90422
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: -518.144113344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 0.7817 0.0625 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3977 -70.7639 -75.6501 2.0494 0.0736 0.1919

JOB |

Energies

Energy Value Units
SCF Done: -518.144114007 Eh
Zero-point correction 0.209785 Eh
Thermal correction to Energy 0.220565 Eh
Thermal correction to Enthalpy 0.221509 Eh
Thermal correction to Gibbs Free Energy 0.173153 Eh
Sum of electronic and zero-point Energies -517.934329 Eh
Sum of electronic and thermal Energies -517.923549 Eh
Sum of electronic and thermal Enthalpies -517.922605 Eh
Sum of electronic and thermal Free Energies -517.970961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8573 0.7580 -0.0436 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7558 -70.6581 -75.6547 -2.2768 0.0870 -0.1153

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