GENERAL INFO

Title: 000269694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O
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: -573.392413256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6284 -1.4689 -0.4620 2.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3736 -77.4027 -72.9259 -6.6763 4.2069 -3.1700

JOB |

Energies

Energy Value Units
SCF Done: -573.392501591 Eh
Zero-point correction 0.226607 Eh
Thermal correction to Energy 0.237941 Eh
Thermal correction to Enthalpy 0.238885 Eh
Thermal correction to Gibbs Free Energy 0.188241 Eh
Sum of electronic and zero-point Energies -573.165895 Eh
Sum of electronic and thermal Energies -573.154561 Eh
Sum of electronic and thermal Enthalpies -573.153617 Eh
Sum of electronic and thermal Free Energies -573.204260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4091 1.0104 -1.4200 2.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5703 -75.5658 -76.9628 -9.3433 -2.5086 1.2521

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