GENERAL INFO

Title: 000295652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.953859979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 0.3766 0.0128 0.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4031 -61.1120 -72.5982 -2.5899 1.7489 1.0888

JOB |

Energies

Energy Value Units
SCF Done: -516.953860896 Eh
Zero-point correction 0.186898 Eh
Thermal correction to Energy 0.197518 Eh
Thermal correction to Enthalpy 0.198462 Eh
Thermal correction to Gibbs Free Energy 0.150901 Eh
Sum of electronic and zero-point Energies -516.766963 Eh
Sum of electronic and thermal Energies -516.756343 Eh
Sum of electronic and thermal Enthalpies -516.755399 Eh
Sum of electronic and thermal Free Energies -516.802960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2804 0.3660 -0.0245 0.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7056 -61.0561 -72.5157 2.2407 1.7054 -1.3090

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