GENERAL INFO

Title: 000256020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.272730589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2741 -1.1184 -0.9032 4.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4011 -99.8256 -119.5795 5.6517 6.9859 4.6525

JOB |

Energies

Energy Value Units
SCF Done: -842.272727597 Eh
Zero-point correction 0.310644 Eh
Thermal correction to Energy 0.328215 Eh
Thermal correction to Enthalpy 0.329160 Eh
Thermal correction to Gibbs Free Energy 0.263488 Eh
Sum of electronic and zero-point Energies -841.962083 Eh
Sum of electronic and thermal Energies -841.944512 Eh
Sum of electronic and thermal Enthalpies -841.943568 Eh
Sum of electronic and thermal Free Energies -842.009240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2435 1.0918 -1.0671 4.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1882 -100.2306 -118.9541 5.2504 -6.2048 -5.4320

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