GENERAL INFO

Title: 000244150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O
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: -689.979622682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 -0.1956 -0.5366 1.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7245 -72.7928 -98.8707 11.1527 3.4609 -0.1920

JOB |

Energies

Energy Value Units
SCF Done: -689.979613712 Eh
Zero-point correction 0.285367 Eh
Thermal correction to Energy 0.302506 Eh
Thermal correction to Enthalpy 0.303450 Eh
Thermal correction to Gibbs Free Energy 0.239707 Eh
Sum of electronic and zero-point Energies -689.694246 Eh
Sum of electronic and thermal Energies -689.677108 Eh
Sum of electronic and thermal Enthalpies -689.676164 Eh
Sum of electronic and thermal Free Energies -689.739907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7719 -0.0131 0.5492 1.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4601 -75.3235 -98.8434 -13.8027 3.4230 0.3042

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