GENERAL INFO

Title: 000260389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159524
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: -515.769985753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2447 2.3031 0.0000 5.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4338 -53.9549 -73.8669 1.9555 -0.0011 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -515.770014480 Eh
Zero-point correction 0.163874 Eh
Thermal correction to Energy 0.173280 Eh
Thermal correction to Enthalpy 0.174224 Eh
Thermal correction to Gibbs Free Energy 0.129133 Eh
Sum of electronic and zero-point Energies -515.606141 Eh
Sum of electronic and thermal Energies -515.596735 Eh
Sum of electronic and thermal Enthalpies -515.595791 Eh
Sum of electronic and thermal Free Energies -515.640882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3489 -2.0492 0.0000 5.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4101 -54.3734 -73.8675 -3.1474 0.0008 -0.0015

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