GENERAL INFO

Title: 000263362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO
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: -442.005865110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4069 0.3760 -1.8437 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9355 -63.2293 -59.4505 -1.6812 -7.4486 -4.4713

JOB |

Energies

Energy Value Units
SCF Done: -442.005846130 Eh
Zero-point correction 0.196869 Eh
Thermal correction to Energy 0.206942 Eh
Thermal correction to Enthalpy 0.207886 Eh
Thermal correction to Gibbs Free Energy 0.161990 Eh
Sum of electronic and zero-point Energies -441.808977 Eh
Sum of electronic and thermal Energies -441.798904 Eh
Sum of electronic and thermal Enthalpies -441.797960 Eh
Sum of electronic and thermal Free Energies -441.843856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3401 0.2508 1.9820 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9377 -63.4443 -60.0573 1.7738 -7.9922 4.7281

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