GENERAL INFO

Title: 000144646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -442.042293038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9576 -2.1200 1.2407 4.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3820 -57.9522 -60.7446 -6.1538 2.1225 0.4427

JOB |

Energies

Energy Value Units
SCF Done: -442.042381511 Eh
Zero-point correction 0.201521 Eh
Thermal correction to Energy 0.209644 Eh
Thermal correction to Enthalpy 0.210588 Eh
Thermal correction to Gibbs Free Energy 0.169154 Eh
Sum of electronic and zero-point Energies -441.840860 Eh
Sum of electronic and thermal Energies -441.832738 Eh
Sum of electronic and thermal Enthalpies -441.831793 Eh
Sum of electronic and thermal Free Energies -441.873227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4941 2.9383 0.9266 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0497 -60.9663 -60.4231 -7.8498 -1.2936 -0.3659

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