GENERAL INFO

Title: 000241456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146497
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: -440.836553156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 -1.4592 -0.2973 1.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5905 -55.7602 -60.4548 2.9633 -3.6679 -2.8547

JOB |

Energies

Energy Value Units
SCF Done: -440.836560709 Eh
Zero-point correction 0.174158 Eh
Thermal correction to Energy 0.184072 Eh
Thermal correction to Enthalpy 0.185016 Eh
Thermal correction to Gibbs Free Energy 0.139471 Eh
Sum of electronic and zero-point Energies -440.662403 Eh
Sum of electronic and thermal Energies -440.652489 Eh
Sum of electronic and thermal Enthalpies -440.651545 Eh
Sum of electronic and thermal Free Energies -440.697090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 1.2576 -0.8044 1.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5013 -54.4564 -61.7691 4.2589 2.1620 0.5211

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