GENERAL INFO

Title: 000171473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107965
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: -458.030630373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1428 4.0263 0.0075 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6235 -61.7671 -63.0825 -7.9801 -0.0140 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -458.030626881 Eh
Zero-point correction 0.182494 Eh
Thermal correction to Energy 0.192719 Eh
Thermal correction to Enthalpy 0.193663 Eh
Thermal correction to Gibbs Free Energy 0.148164 Eh
Sum of electronic and zero-point Energies -457.848133 Eh
Sum of electronic and thermal Energies -457.837908 Eh
Sum of electronic and thermal Enthalpies -457.836963 Eh
Sum of electronic and thermal Free Energies -457.882463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0712 -4.0282 0.0006 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3559 -62.3335 -63.0823 8.0530 0.0007 0.0009

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