GENERAL INFO

Title: 000282172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.856396277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0972 -0.7911 0.0547 1.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8256 -64.8987 -68.3054 2.3045 -0.2869 -0.3183

JOB |

Energies

Energy Value Units
SCF Done: -516.856414670 Eh
Zero-point correction 0.186618 Eh
Thermal correction to Energy 0.196404 Eh
Thermal correction to Enthalpy 0.197348 Eh
Thermal correction to Gibbs Free Energy 0.152009 Eh
Sum of electronic and zero-point Energies -516.669796 Eh
Sum of electronic and thermal Energies -516.660011 Eh
Sum of electronic and thermal Enthalpies -516.659066 Eh
Sum of electronic and thermal Free Energies -516.704406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1076 0.7786 0.0119 1.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5883 -64.9339 -68.3342 -2.4043 0.0257 0.0044

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