GENERAL INFO

Title: 000017444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -535.320509732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3774 1.6860 -1.4128 3.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5175 -61.0546 -72.6805 -3.2628 -3.1341 0.2685

JOB |

Energies

Energy Value Units
SCF Done: -535.320518769 Eh
Zero-point correction 0.219150 Eh
Thermal correction to Energy 0.231691 Eh
Thermal correction to Enthalpy 0.232635 Eh
Thermal correction to Gibbs Free Energy 0.179772 Eh
Sum of electronic and zero-point Energies -535.101368 Eh
Sum of electronic and thermal Energies -535.088828 Eh
Sum of electronic and thermal Enthalpies -535.087884 Eh
Sum of electronic and thermal Free Energies -535.140747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3329 1.7119 -1.4548 3.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2256 -61.4061 -72.5147 -3.4846 -2.8710 0.3510

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