GENERAL INFO

Title: 000107606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -611.504169573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8135 -3.0956 0.8805 3.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2663 -83.7822 -86.2035 1.5872 -2.1088 -2.9074

JOB |

Energies

Energy Value Units
SCF Done: -611.504167280 Eh
Zero-point correction 0.232354 Eh
Thermal correction to Energy 0.245025 Eh
Thermal correction to Enthalpy 0.245969 Eh
Thermal correction to Gibbs Free Energy 0.193466 Eh
Sum of electronic and zero-point Energies -611.271813 Eh
Sum of electronic and thermal Energies -611.259143 Eh
Sum of electronic and thermal Enthalpies -611.258198 Eh
Sum of electronic and thermal Free Energies -611.310702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8223 3.1030 -0.8352 3.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7543 -83.9018 -86.2670 -1.0916 1.9863 -2.8790

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