GENERAL INFO

Title: 000045097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.756934098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 0.2566 0.6250 1.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0445 -54.1352 -56.4257 -1.2532 -1.0887 1.8040

JOB |

Energies

Energy Value Units
SCF Done: -402.756910553 Eh
Zero-point correction 0.167203 Eh
Thermal correction to Energy 0.176662 Eh
Thermal correction to Enthalpy 0.177606 Eh
Thermal correction to Gibbs Free Energy 0.133285 Eh
Sum of electronic and zero-point Energies -402.589708 Eh
Sum of electronic and thermal Energies -402.580249 Eh
Sum of electronic and thermal Enthalpies -402.579305 Eh
Sum of electronic and thermal Free Energies -402.623626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9838 0.1242 -0.6563 1.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2898 -54.9453 -55.6804 1.0514 -1.1055 -2.1228

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