GENERAL INFO

Title: 000258022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.875066580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5175 -0.5228 -0.2813 2.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8686 -51.7119 -68.7225 0.5942 -1.0404 2.3457

JOB |

Energies

Energy Value Units
SCF Done: -478.875075592 Eh
Zero-point correction 0.178096 Eh
Thermal correction to Energy 0.189377 Eh
Thermal correction to Enthalpy 0.190321 Eh
Thermal correction to Gibbs Free Energy 0.141169 Eh
Sum of electronic and zero-point Energies -478.696979 Eh
Sum of electronic and thermal Energies -478.685699 Eh
Sum of electronic and thermal Enthalpies -478.684755 Eh
Sum of electronic and thermal Free Energies -478.733907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3247 -1.1251 0.1413 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2897 -51.8626 -69.0636 -1.9073 -1.0027 0.3709

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