GENERAL INFO

Title: 000085906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -573.363839453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1324 -2.4736 1.0795 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9821 -77.4542 -79.2649 -5.6044 9.2963 0.1800

JOB |

Energies

Energy Value Units
SCF Done: -573.363824948 Eh
Zero-point correction 0.225135 Eh
Thermal correction to Energy 0.236883 Eh
Thermal correction to Enthalpy 0.237828 Eh
Thermal correction to Gibbs Free Energy 0.186494 Eh
Sum of electronic and zero-point Energies -573.138690 Eh
Sum of electronic and thermal Energies -573.126942 Eh
Sum of electronic and thermal Enthalpies -573.125997 Eh
Sum of electronic and thermal Free Energies -573.177331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0730 2.4260 1.2840 3.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3129 -77.7009 -79.4036 -5.0789 -9.8122 -0.2740

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