GENERAL INFO

Title: 000248491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO
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: -515.749676750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 -1.1089 -0.0006 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3770 -63.4390 -73.9564 -8.1920 0.0012 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -515.749673653 Eh
Zero-point correction 0.163423 Eh
Thermal correction to Energy 0.173471 Eh
Thermal correction to Enthalpy 0.174415 Eh
Thermal correction to Gibbs Free Energy 0.126914 Eh
Sum of electronic and zero-point Energies -515.586251 Eh
Sum of electronic and thermal Energies -515.576203 Eh
Sum of electronic and thermal Enthalpies -515.575258 Eh
Sum of electronic and thermal Free Energies -515.622760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1422 -1.1511 -0.0006 1.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6321 -64.1348 -73.9567 -8.1063 0.0016 -0.0028

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