GENERAL INFO

Title: 000238414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO
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: -439.635157848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 0.4690 -0.4140 0.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2675 -66.2777 -56.6809 14.2838 -4.6495 -1.5524

JOB |

Energies

Energy Value Units
SCF Done: -439.635150166 Eh
Zero-point correction 0.150755 Eh
Thermal correction to Energy 0.160224 Eh
Thermal correction to Enthalpy 0.161168 Eh
Thermal correction to Gibbs Free Energy 0.114322 Eh
Sum of electronic and zero-point Energies -439.484395 Eh
Sum of electronic and thermal Energies -439.474926 Eh
Sum of electronic and thermal Enthalpies -439.473982 Eh
Sum of electronic and thermal Free Energies -439.520828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4357 -0.6227 0.2534 0.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5901 -59.6637 -58.2302 -15.2119 1.9875 -1.1820

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