GENERAL INFO

Title: 000238306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145642
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: -518.140475077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6343 2.5153 -2.3016 4.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8107 -73.2153 -66.8573 -1.9947 2.3753 2.0410

JOB |

Energies

Energy Value Units
SCF Done: -518.140412582 Eh
Zero-point correction 0.206001 Eh
Thermal correction to Energy 0.218343 Eh
Thermal correction to Enthalpy 0.219288 Eh
Thermal correction to Gibbs Free Energy 0.165927 Eh
Sum of electronic and zero-point Energies -517.934412 Eh
Sum of electronic and thermal Energies -517.922069 Eh
Sum of electronic and thermal Enthalpies -517.921125 Eh
Sum of electronic and thermal Free Energies -517.974486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9320 -1.5080 2.6638 4.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7067 -71.3374 -68.7771 0.8745 -2.5955 3.2993

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