GENERAL INFO

Title: 000078098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53366
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: -438.633246978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2358 -0.8415 -0.7999 5.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5128 -56.9532 -50.7262 -1.5443 7.9299 -1.8180

JOB |

Energies

Energy Value Units
SCF Done: -438.633232262 Eh
Zero-point correction 0.144114 Eh
Thermal correction to Energy 0.153324 Eh
Thermal correction to Enthalpy 0.154268 Eh
Thermal correction to Gibbs Free Energy 0.107166 Eh
Sum of electronic and zero-point Energies -438.489118 Eh
Sum of electronic and thermal Energies -438.479908 Eh
Sum of electronic and thermal Enthalpies -438.478964 Eh
Sum of electronic and thermal Free Energies -438.526066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2249 0.7689 0.9335 5.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7356 -56.7707 -51.2171 1.8815 -8.2146 -2.0984

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