GENERAL INFO

Title: 000015515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11748
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: -573.380998374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4085 1.3587 1.1807 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8063 -91.1797 -75.0199 0.3600 -2.2880 -7.8228

JOB |

Energies

Energy Value Units
SCF Done: -573.381011292 Eh
Zero-point correction 0.218916 Eh
Thermal correction to Energy 0.234271 Eh
Thermal correction to Enthalpy 0.235215 Eh
Thermal correction to Gibbs Free Energy 0.174750 Eh
Sum of electronic and zero-point Energies -573.162095 Eh
Sum of electronic and thermal Energies -573.146740 Eh
Sum of electronic and thermal Enthalpies -573.145796 Eh
Sum of electronic and thermal Free Energies -573.206261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3896 1.3835 1.1581 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8859 -91.7353 -74.5278 -0.2630 -0.8155 -7.4869

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