GENERAL INFO

Title: 000003539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 2
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: -971.400428420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 -0.4437 0.0879 0.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8338 -108.0299 -128.9239 10.6306 -0.9263 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -971.400438721 Eh
Zero-point correction 0.308913 Eh
Thermal correction to Energy 0.327982 Eh
Thermal correction to Enthalpy 0.328927 Eh
Thermal correction to Gibbs Free Energy 0.261772 Eh
Sum of electronic and zero-point Energies -971.091525 Eh
Sum of electronic and thermal Energies -971.072456 Eh
Sum of electronic and thermal Enthalpies -971.071512 Eh
Sum of electronic and thermal Free Energies -971.138666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0259 0.4461 0.0838 0.4546

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9564 -108.9333 -128.9529 10.3592 -0.1688 -0.8373

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