GENERAL INFO

Title: 000029227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22532
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: -458.066282537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 4.7607 5.5917 7.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8764 -61.0074 -66.4459 -0.0164 -0.0065 -1.7363

JOB |

Energies

Energy Value Units
SCF Done: -458.066215377 Eh
Zero-point correction 0.182076 Eh
Thermal correction to Energy 0.194081 Eh
Thermal correction to Enthalpy 0.195025 Eh
Thermal correction to Gibbs Free Energy 0.144060 Eh
Sum of electronic and zero-point Energies -457.884140 Eh
Sum of electronic and thermal Energies -457.872135 Eh
Sum of electronic and thermal Enthalpies -457.871191 Eh
Sum of electronic and thermal Free Energies -457.922155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 4.3496 -5.9173 7.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8764 -61.2514 -67.6784 0.0029 0.0029 2.0188

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