GENERAL INFO

Title: 000085451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54259
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: -573.442074907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5767 -1.8627 -3.6694 4.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3331 -77.0078 -76.4104 -4.1101 -18.3092 -4.1619

JOB |

Energies

Energy Value Units
SCF Done: -573.442069750 Eh
Zero-point correction 0.225421 Eh
Thermal correction to Energy 0.238523 Eh
Thermal correction to Enthalpy 0.239467 Eh
Thermal correction to Gibbs Free Energy 0.182998 Eh
Sum of electronic and zero-point Energies -573.216649 Eh
Sum of electronic and thermal Energies -573.203547 Eh
Sum of electronic and thermal Enthalpies -573.202603 Eh
Sum of electronic and thermal Free Energies -573.259072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5498 1.6840 -3.7590 4.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2571 -73.7775 -79.8503 11.2398 -14.2692 1.0576

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