GENERAL INFO

Title: 000070983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46625
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: -518.139455694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9692 -2.5928 -0.2599 7.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3088 -66.6712 -75.0791 11.2904 0.8923 0.1321

JOB |

Energies

Energy Value Units
SCF Done: -518.139462158 Eh
Zero-point correction 0.206622 Eh
Thermal correction to Energy 0.219136 Eh
Thermal correction to Enthalpy 0.220080 Eh
Thermal correction to Gibbs Free Energy 0.168170 Eh
Sum of electronic and zero-point Energies -517.932840 Eh
Sum of electronic and thermal Energies -517.920327 Eh
Sum of electronic and thermal Enthalpies -517.919382 Eh
Sum of electronic and thermal Free Energies -517.971293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9219 2.7293 0.0048 7.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1601 -67.2470 -75.0587 -11.8792 -0.0139 -0.0164

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