GENERAL INFO

Title: 000081243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -443.212863818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 -1.9087 -2.7862 3.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8935 -62.3055 -63.9447 -4.1653 -5.2397 -2.3711

JOB |

Energies

Energy Value Units
SCF Done: -443.212906677 Eh
Zero-point correction 0.218620 Eh
Thermal correction to Energy 0.229373 Eh
Thermal correction to Enthalpy 0.230317 Eh
Thermal correction to Gibbs Free Energy 0.181820 Eh
Sum of electronic and zero-point Energies -442.994287 Eh
Sum of electronic and thermal Energies -442.983533 Eh
Sum of electronic and thermal Enthalpies -442.982589 Eh
Sum of electronic and thermal Free Energies -443.031086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1112 -2.5432 2.2194 3.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6123 -62.7161 -63.7995 5.4663 -3.8138 2.8098

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