GENERAL INFO

Title: 000068107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40666
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: -573.345076749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3942 0.3566 -6.2458 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8834 -75.9508 -82.4309 -2.7272 -0.8992 4.2491

JOB |

Energies

Energy Value Units
SCF Done: -573.345077861 Eh
Zero-point correction 0.225852 Eh
Thermal correction to Energy 0.237550 Eh
Thermal correction to Enthalpy 0.238494 Eh
Thermal correction to Gibbs Free Energy 0.188081 Eh
Sum of electronic and zero-point Energies -573.119226 Eh
Sum of electronic and thermal Energies -573.107528 Eh
Sum of electronic and thermal Enthalpies -573.106584 Eh
Sum of electronic and thermal Free Energies -573.156997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2930 1.9425 -5.9862 6.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3958 -74.2483 -84.7488 -3.0404 0.9160 -0.9536

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