GENERAL INFO

Title: 000298593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.061106054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7430 -2.1098 -0.8324 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7890 -64.0009 -64.5274 -9.9182 -2.2768 -1.7635

JOB |

Energies

Energy Value Units
SCF Done: -480.061084242 Eh
Zero-point correction 0.203949 Eh
Thermal correction to Energy 0.213823 Eh
Thermal correction to Enthalpy 0.214768 Eh
Thermal correction to Gibbs Free Energy 0.169117 Eh
Sum of electronic and zero-point Energies -479.857136 Eh
Sum of electronic and thermal Energies -479.847261 Eh
Sum of electronic and thermal Enthalpies -479.846317 Eh
Sum of electronic and thermal Free Energies -479.891968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6858 -2.1924 0.8729 4.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5868 -64.3026 -64.5994 10.1551 -2.4614 1.8229

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