GENERAL INFO

Title: 000243036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O2
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: -649.666479037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 4.9439 1.4954 6.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8282 -86.8138 -83.3906 16.9364 5.1069 3.6201

JOB |

Energies

Energy Value Units
SCF Done: -649.666610258 Eh
Zero-point correction 0.251659 Eh
Thermal correction to Energy 0.264962 Eh
Thermal correction to Enthalpy 0.265906 Eh
Thermal correction to Gibbs Free Energy 0.212304 Eh
Sum of electronic and zero-point Energies -649.414951 Eh
Sum of electronic and thermal Energies -649.401649 Eh
Sum of electronic and thermal Enthalpies -649.400704 Eh
Sum of electronic and thermal Free Energies -649.454306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9704 -5.1255 -1.1560 6.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8381 -88.0222 -83.5734 -17.3178 -4.1245 4.0800

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