GENERAL INFO

Title: 000253308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.820080674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -0.2382 -0.0752 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6589 -59.3791 -61.4205 2.9070 2.2050 1.2355

JOB |

Energies

Energy Value Units
SCF Done: -440.820062248 Eh
Zero-point correction 0.172668 Eh
Thermal correction to Energy 0.183036 Eh
Thermal correction to Enthalpy 0.183980 Eh
Thermal correction to Gibbs Free Energy 0.135945 Eh
Sum of electronic and zero-point Energies -440.647394 Eh
Sum of electronic and thermal Energies -440.637026 Eh
Sum of electronic and thermal Enthalpies -440.636082 Eh
Sum of electronic and thermal Free Energies -440.684117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2813 0.2185 0.0039 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6571 -57.8138 -62.0443 5.0617 -0.0055 0.0021

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