GENERAL INFO

Title: 000060511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 1
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: -843.415148771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9426 -0.1689 -0.8194 4.0304

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8522 -111.1494 -107.8534 4.1311 0.2989 -4.3798

JOB |

Energies

Energy Value Units
SCF Done: -843.415073551 Eh
Zero-point correction 0.331872 Eh
Thermal correction to Energy 0.351022 Eh
Thermal correction to Enthalpy 0.351967 Eh
Thermal correction to Gibbs Free Energy 0.282927 Eh
Sum of electronic and zero-point Energies -843.083201 Eh
Sum of electronic and thermal Energies -843.064051 Eh
Sum of electronic and thermal Enthalpies -843.063107 Eh
Sum of electronic and thermal Free Energies -843.132146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9055 -0.1767 -0.9794 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4308 -110.1678 -108.4380 1.8910 -1.6536 4.4954

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