GENERAL INFO

Title: 000008428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -480.097392983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4594 -1.2981 -0.0118 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5500 -65.4984 -71.2535 0.0088 -0.0534 0.0195

JOB |

Energies

Energy Value Units
SCF Done: -480.097376404 Eh
Zero-point correction 0.200948 Eh
Thermal correction to Energy 0.212791 Eh
Thermal correction to Enthalpy 0.213735 Eh
Thermal correction to Gibbs Free Energy 0.163610 Eh
Sum of electronic and zero-point Energies -479.896428 Eh
Sum of electronic and thermal Energies -479.884586 Eh
Sum of electronic and thermal Enthalpies -479.883642 Eh
Sum of electronic and thermal Free Energies -479.933766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 1.2562 -0.0139 1.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8830 -65.4446 -71.2532 0.5712 0.0688 -0.0228

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