GENERAL INFO

Title: 000299603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187916
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: -516.932895930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9714 -0.7528 -0.9882 1.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5973 -72.4485 -67.4727 -0.6240 -2.2180 -3.8823

JOB |

Energies

Energy Value Units
SCF Done: -516.932827189 Eh
Zero-point correction 0.186802 Eh
Thermal correction to Energy 0.197266 Eh
Thermal correction to Enthalpy 0.198211 Eh
Thermal correction to Gibbs Free Energy 0.147686 Eh
Sum of electronic and zero-point Energies -516.746026 Eh
Sum of electronic and thermal Energies -516.735561 Eh
Sum of electronic and thermal Enthalpies -516.734617 Eh
Sum of electronic and thermal Free Energies -516.785142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 -0.3046 -1.2263 1.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8275 -68.5935 -71.3824 -0.0625 -2.4721 -4.3339

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