GENERAL INFO

Title: 000278345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177046
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: -518.144688741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6656 -0.9438 0.3676 1.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4090 -62.8800 -72.5378 4.2136 -1.8486 -2.2510

JOB |

Energies

Energy Value Units
SCF Done: -518.144644997 Eh
Zero-point correction 0.206353 Eh
Thermal correction to Energy 0.218822 Eh
Thermal correction to Enthalpy 0.219767 Eh
Thermal correction to Gibbs Free Energy 0.168542 Eh
Sum of electronic and zero-point Energies -517.938292 Eh
Sum of electronic and thermal Energies -517.925823 Eh
Sum of electronic and thermal Enthalpies -517.924878 Eh
Sum of electronic and thermal Free Energies -517.976103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7353 0.9566 0.1124 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5878 -63.9265 -72.3366 -5.0219 -0.4512 2.5579

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