GENERAL INFO

Title: 000235977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.369816712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1852 1.1367 0.0008 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7674 -72.4905 -79.8983 2.6408 -0.0038 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -573.369807011 Eh
Zero-point correction 0.220904 Eh
Thermal correction to Energy 0.234134 Eh
Thermal correction to Enthalpy 0.235078 Eh
Thermal correction to Gibbs Free Energy 0.179185 Eh
Sum of electronic and zero-point Energies -573.148903 Eh
Sum of electronic and thermal Energies -573.135673 Eh
Sum of electronic and thermal Enthalpies -573.134729 Eh
Sum of electronic and thermal Free Energies -573.190622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1737 -1.1486 0.0013 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3697 -72.3030 -79.8982 3.0978 -0.0010 -0.0002

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