GENERAL INFO

Title: 000016842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12139
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: -438.723260836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4174 0.0498 0.5149 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1775 -71.4785 -50.8904 -0.9429 -1.0937 0.0737

JOB |

Energies

Energy Value Units
SCF Done: -438.723266532 Eh
Zero-point correction 0.145345 Eh
Thermal correction to Energy 0.154296 Eh
Thermal correction to Enthalpy 0.155240 Eh
Thermal correction to Gibbs Free Energy 0.110789 Eh
Sum of electronic and zero-point Energies -438.577921 Eh
Sum of electronic and thermal Energies -438.568971 Eh
Sum of electronic and thermal Enthalpies -438.568027 Eh
Sum of electronic and thermal Free Energies -438.612478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4142 0.0112 0.5259 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0173 -71.5087 -50.8896 -0.1773 -1.1609 0.0217

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