GENERAL INFO

Title: 000246262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.099870745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3743 0.6107 -0.1172 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9541 -64.4398 -75.4567 1.2185 2.0163 0.6464

JOB |

Energies

Energy Value Units
SCF Done: -518.099843886 Eh
Zero-point correction 0.206386 Eh
Thermal correction to Energy 0.218624 Eh
Thermal correction to Enthalpy 0.219569 Eh
Thermal correction to Gibbs Free Energy 0.165985 Eh
Sum of electronic and zero-point Energies -517.893458 Eh
Sum of electronic and thermal Energies -517.881220 Eh
Sum of electronic and thermal Enthalpies -517.880275 Eh
Sum of electronic and thermal Free Energies -517.933859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3794 0.6138 0.0780 0.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8291 -64.6011 -75.3076 -1.2138 2.1173 -1.2780

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