GENERAL INFO

Title: 000095963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64680
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: -442.022557892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9311 1.4451 -0.9787 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9440 -54.3403 -63.2165 6.5154 -4.2165 -0.4671

JOB |

Energies

Energy Value Units
SCF Done: -442.022560081 Eh
Zero-point correction 0.195577 Eh
Thermal correction to Energy 0.206771 Eh
Thermal correction to Enthalpy 0.207715 Eh
Thermal correction to Gibbs Free Energy 0.158784 Eh
Sum of electronic and zero-point Energies -441.826983 Eh
Sum of electronic and thermal Energies -441.815789 Eh
Sum of electronic and thermal Enthalpies -441.814845 Eh
Sum of electronic and thermal Free Energies -441.863776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9370 1.4464 0.9711 1.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1469 -54.3527 -63.2757 -6.3272 -4.0915 0.4044

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