GENERAL INFO

Title: 000003452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 O 2
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: -438.612195241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 0.4181 -0.1463 0.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1215 -50.2934 -53.8564 0.3798 3.1116 -0.3215

JOB |

Energies

Energy Value Units
SCF Done: -438.612228190 Eh
Zero-point correction 0.141396 Eh
Thermal correction to Energy 0.151826 Eh
Thermal correction to Enthalpy 0.152770 Eh
Thermal correction to Gibbs Free Energy 0.104682 Eh
Sum of electronic and zero-point Energies -438.470833 Eh
Sum of electronic and thermal Energies -438.460402 Eh
Sum of electronic and thermal Enthalpies -438.459458 Eh
Sum of electronic and thermal Free Energies -438.507546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 0.3406 -0.2040 0.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1297 -50.5516 -53.6322 0.8501 2.9811 -1.0772

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