GENERAL INFO

Title: 000058656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -666.767556261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3865 -1.5624 0.2147 2.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1742 -71.9475 -94.2693 0.5449 -1.6707 11.0309

JOB |

Energies

Energy Value Units
SCF Done: -666.767576660 Eh
Zero-point correction 0.247834 Eh
Thermal correction to Energy 0.262543 Eh
Thermal correction to Enthalpy 0.263487 Eh
Thermal correction to Gibbs Free Energy 0.206540 Eh
Sum of electronic and zero-point Energies -666.519743 Eh
Sum of electronic and thermal Energies -666.505033 Eh
Sum of electronic and thermal Enthalpies -666.504089 Eh
Sum of electronic and thermal Free Energies -666.561036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4139 1.5111 0.2697 2.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9423 -70.9756 -94.9345 0.8177 1.5397 -10.2460

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