GENERAL INFO

Title: 000101982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 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: -458.106005095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8254 0.0243 1.8313 5.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5940 -51.9276 -61.2694 0.8975 3.9246 0.8134

JOB |

Energies

Energy Value Units
SCF Done: -458.106021818 Eh
Zero-point correction 0.189679 Eh
Thermal correction to Energy 0.198205 Eh
Thermal correction to Enthalpy 0.199149 Eh
Thermal correction to Gibbs Free Energy 0.156554 Eh
Sum of electronic and zero-point Energies -457.916343 Eh
Sum of electronic and thermal Energies -457.907817 Eh
Sum of electronic and thermal Enthalpies -457.906873 Eh
Sum of electronic and thermal Free Energies -457.949468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8175 0.1505 1.8462 5.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0513 -51.9649 -61.2888 1.5104 4.0459 0.6004

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