GENERAL INFO

Title: 000255782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.405880239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0749 -6.0562 1.8299 6.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7736 -130.5435 -119.7611 -7.9741 4.8783 -7.4837

JOB |

Energies

Energy Value Units
SCF Done: -917.405776254 Eh
Zero-point correction 0.316177 Eh
Thermal correction to Energy 0.334196 Eh
Thermal correction to Enthalpy 0.335141 Eh
Thermal correction to Gibbs Free Energy 0.268042 Eh
Sum of electronic and zero-point Energies -917.089599 Eh
Sum of electronic and thermal Energies -917.071580 Eh
Sum of electronic and thermal Enthalpies -917.070636 Eh
Sum of electronic and thermal Free Energies -917.137734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3057 0.7301 0.9380 6.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2461 -99.7947 -122.7987 2.5932 8.5009 2.1542

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