GENERAL INFO

Title: 000017818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -401.600984385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6960 -0.9682 0.0017 1.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5707 -52.6267 -58.8371 2.2077 0.0056 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -401.600976272 Eh
Zero-point correction 0.145513 Eh
Thermal correction to Energy 0.154508 Eh
Thermal correction to Enthalpy 0.155452 Eh
Thermal correction to Gibbs Free Energy 0.112588 Eh
Sum of electronic and zero-point Energies -401.455463 Eh
Sum of electronic and thermal Energies -401.446469 Eh
Sum of electronic and thermal Enthalpies -401.445524 Eh
Sum of electronic and thermal Free Energies -401.488388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6762 -0.9821 -0.0017 1.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4488 -52.6763 -58.8369 -1.7986 0.0059 -0.0022

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