GENERAL INFO

Title: 000270015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173978
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: -515.717045747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0350 2.9515 0.0625 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0956 -64.6962 -74.2312 -10.8347 0.2364 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -515.717044902 Eh
Zero-point correction 0.162500 Eh
Thermal correction to Energy 0.171851 Eh
Thermal correction to Enthalpy 0.172795 Eh
Thermal correction to Gibbs Free Energy 0.126945 Eh
Sum of electronic and zero-point Energies -515.554545 Eh
Sum of electronic and thermal Energies -515.545194 Eh
Sum of electronic and thermal Enthalpies -515.544250 Eh
Sum of electronic and thermal Free Energies -515.590100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0206 2.9660 0.0693 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2850 -64.7650 -74.2301 -10.9571 0.2519 0.0089

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