GENERAL INFO

Title: 000183992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1
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: -516.913679809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2247 3.1034 0.2734 3.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9296 -73.3975 -73.3291 -1.2046 -2.0819 -0.1663

JOB |

Energies

Energy Value Units
SCF Done: -516.913677620 Eh
Zero-point correction 0.184592 Eh
Thermal correction to Energy 0.194827 Eh
Thermal correction to Enthalpy 0.195771 Eh
Thermal correction to Gibbs Free Energy 0.148775 Eh
Sum of electronic and zero-point Energies -516.729085 Eh
Sum of electronic and thermal Energies -516.718851 Eh
Sum of electronic and thermal Enthalpies -516.717907 Eh
Sum of electronic and thermal Free Energies -516.764903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2824 3.0491 0.5142 3.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6659 -73.3459 -73.4864 -0.9375 -1.7628 -0.3319

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