GENERAL INFO

Title: 000034629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28004
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: -438.724609859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3674 -3.4539 0.4722 3.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5312 -53.3396 -51.4381 3.6398 0.3804 -0.7017

JOB |

Energies

Energy Value Units
SCF Done: -438.724609317 Eh
Zero-point correction 0.146109 Eh
Thermal correction to Energy 0.154597 Eh
Thermal correction to Enthalpy 0.155541 Eh
Thermal correction to Gibbs Free Energy 0.112751 Eh
Sum of electronic and zero-point Energies -438.578500 Eh
Sum of electronic and thermal Energies -438.570013 Eh
Sum of electronic and thermal Enthalpies -438.569068 Eh
Sum of electronic and thermal Free Energies -438.611858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5108 -3.3868 0.5198 3.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3564 -53.9357 -51.4175 3.9983 0.2866 -0.6527

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