GENERAL INFO

Title: 000150885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99655
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: -611.480898470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9563 -1.1633 -0.0685 1.5075

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4030 -65.9867 -86.7271 -13.2580 -0.9611 5.0881

JOB |

Energies

Energy Value Units
SCF Done: -611.480868383 Eh
Zero-point correction 0.230722 Eh
Thermal correction to Energy 0.244177 Eh
Thermal correction to Enthalpy 0.245122 Eh
Thermal correction to Gibbs Free Energy 0.190146 Eh
Sum of electronic and zero-point Energies -611.250146 Eh
Sum of electronic and thermal Energies -611.236691 Eh
Sum of electronic and thermal Enthalpies -611.235747 Eh
Sum of electronic and thermal Free Energies -611.290722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8977 -1.2047 -0.1258 1.5077

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3272 -67.7652 -86.1984 -14.3717 -1.9421 5.9376

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