GENERAL INFO

Title: 000222965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O2
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: -686.691781854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5012 1.4570 -0.1221 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5722 -79.0213 -91.4589 2.6408 -3.4441 2.0188

JOB |

Energies

Energy Value Units
SCF Done: -686.691796089 Eh
Zero-point correction 0.234262 Eh
Thermal correction to Energy 0.247646 Eh
Thermal correction to Enthalpy 0.248590 Eh
Thermal correction to Gibbs Free Energy 0.193633 Eh
Sum of electronic and zero-point Energies -686.457534 Eh
Sum of electronic and thermal Energies -686.444150 Eh
Sum of electronic and thermal Enthalpies -686.443206 Eh
Sum of electronic and thermal Free Energies -686.498163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5380 1.1909 -0.5592 5.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6368 -78.4608 -91.5147 3.5451 -3.6632 0.1422

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