GENERAL INFO

Title: 000267720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164974
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: -842.238828274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6278 0.7250 0.9703 4.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2743 -108.9074 -118.8161 11.5900 5.5221 -0.4462

JOB |

Energies

Energy Value Units
SCF Done: -842.238774301 Eh
Zero-point correction 0.313315 Eh
Thermal correction to Energy 0.330169 Eh
Thermal correction to Enthalpy 0.331113 Eh
Thermal correction to Gibbs Free Energy 0.268345 Eh
Sum of electronic and zero-point Energies -841.925460 Eh
Sum of electronic and thermal Energies -841.908606 Eh
Sum of electronic and thermal Enthalpies -841.907662 Eh
Sum of electronic and thermal Free Energies -841.970429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6391 -0.7182 -0.9168 4.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6960 -108.5504 -118.6649 -11.6272 -4.4588 -1.2026

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