GENERAL INFO

Title: 000222461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129892
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: -440.846130130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1724 0.3390 0.4253 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2409 -56.0730 -59.9739 -7.7230 5.3566 -2.8927

JOB |

Energies

Energy Value Units
SCF Done: -440.846119283 Eh
Zero-point correction 0.174143 Eh
Thermal correction to Energy 0.184235 Eh
Thermal correction to Enthalpy 0.185179 Eh
Thermal correction to Gibbs Free Energy 0.138854 Eh
Sum of electronic and zero-point Energies -440.671977 Eh
Sum of electronic and thermal Energies -440.661884 Eh
Sum of electronic and thermal Enthalpies -440.660940 Eh
Sum of electronic and thermal Free Energies -440.707265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1138 0.2000 0.7134 2.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2114 -56.9735 -61.8313 -8.4272 -0.3928 -0.8311

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