GENERAL INFO

Title: 000005593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -918.549890476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8402 1.2559 1.3616 2.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7675 -128.8862 -119.5126 -25.4359 7.8669 -0.3538

JOB |

Energies

Energy Value Units
SCF Done: -918.549881757 Eh
Zero-point correction 0.336772 Eh
Thermal correction to Energy 0.356649 Eh
Thermal correction to Enthalpy 0.357593 Eh
Thermal correction to Gibbs Free Energy 0.285999 Eh
Sum of electronic and zero-point Energies -918.213110 Eh
Sum of electronic and thermal Energies -918.193233 Eh
Sum of electronic and thermal Enthalpies -918.192288 Eh
Sum of electronic and thermal Free Energies -918.263882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0870 0.7174 -1.3959 2.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9922 -116.4155 -119.1740 17.1086 7.0588 2.7757

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