GENERAL INFO

Title: 000003623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.543419929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6208 -2.5114 0.0559 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2472 -120.0379 -115.2591 -8.4444 -8.4882 -1.3387

JOB |

Energies

Energy Value Units
SCF Done: -901.543363515 Eh
Zero-point correction 0.342463 Eh
Thermal correction to Energy 0.360805 Eh
Thermal correction to Enthalpy 0.361750 Eh
Thermal correction to Gibbs Free Energy 0.293836 Eh
Sum of electronic and zero-point Energies -901.200900 Eh
Sum of electronic and thermal Energies -901.182558 Eh
Sum of electronic and thermal Enthalpies -901.181614 Eh
Sum of electronic and thermal Free Energies -901.249528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7638 2.3351 -0.2888 3.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0448 -119.0703 -115.6462 9.3213 7.5656 -0.5962

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