GENERAL INFO

Title: 000281266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175963
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: -480.032327641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9683 -0.9982 -0.6076 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7733 -59.0653 -71.3031 1.5412 -1.6489 -0.3964

JOB |

Energies

Energy Value Units
SCF Done: -480.032336898 Eh
Zero-point correction 0.200938 Eh
Thermal correction to Energy 0.212524 Eh
Thermal correction to Enthalpy 0.213468 Eh
Thermal correction to Gibbs Free Energy 0.163069 Eh
Sum of electronic and zero-point Energies -479.831399 Eh
Sum of electronic and thermal Energies -479.819813 Eh
Sum of electronic and thermal Enthalpies -479.818869 Eh
Sum of electronic and thermal Free Energies -479.869268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6183 1.2009 0.6918 1.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3309 -60.4143 -71.0602 -1.3506 2.0712 0.5410

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