GENERAL INFO

Title: 000023406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62922
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: -516.949906100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3726 -2.8407 0.2371 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4157 -56.5362 -73.8403 2.5385 -4.7810 0.5871

JOB |

Energies

Energy Value Units
SCF Done: -516.949927227 Eh
Zero-point correction 0.186301 Eh
Thermal correction to Energy 0.197358 Eh
Thermal correction to Enthalpy 0.198302 Eh
Thermal correction to Gibbs Free Energy 0.148804 Eh
Sum of electronic and zero-point Energies -516.763627 Eh
Sum of electronic and thermal Energies -516.752570 Eh
Sum of electronic and thermal Enthalpies -516.751625 Eh
Sum of electronic and thermal Free Energies -516.801123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8299 2.3831 -0.2599 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1899 -56.4760 -73.8463 1.4860 4.7660 -0.4007

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