GENERAL INFO

Title: 000259187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160408
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: -515.770570383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9725 3.5199 -0.1288 5.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2400 -54.8654 -73.9343 -11.0783 0.3658 -0.2681

JOB |

Energies

Energy Value Units
SCF Done: -515.770570464 Eh
Zero-point correction 0.163965 Eh
Thermal correction to Energy 0.174130 Eh
Thermal correction to Enthalpy 0.175074 Eh
Thermal correction to Gibbs Free Energy 0.128079 Eh
Sum of electronic and zero-point Energies -515.606605 Eh
Sum of electronic and thermal Energies -515.596441 Eh
Sum of electronic and thermal Enthalpies -515.595497 Eh
Sum of electronic and thermal Free Energies -515.642491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8404 3.6657 0.0007 5.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5508 -55.4662 -73.9348 -11.9711 0.0091 0.0091

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