GENERAL INFO

Title: 000293052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.496893215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0236 -0.9348 0.1893 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5381 -81.2998 -87.0075 2.2329 0.1666 -1.2535

JOB |

Energies

Energy Value Units
SCF Done: -611.496883894 Eh
Zero-point correction 0.230203 Eh
Thermal correction to Energy 0.243667 Eh
Thermal correction to Enthalpy 0.244611 Eh
Thermal correction to Gibbs Free Energy 0.189898 Eh
Sum of electronic and zero-point Energies -611.266681 Eh
Sum of electronic and thermal Energies -611.253217 Eh
Sum of electronic and thermal Enthalpies -611.252273 Eh
Sum of electronic and thermal Free Energies -611.306986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0126 0.9487 -0.2323 2.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2527 -81.5402 -86.8722 -1.8308 0.0049 -1.5206

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