GENERAL INFO

Title: 000045150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.334364219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5652 2.5081 -1.5632 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6617 -112.9335 -122.7904 -2.6019 5.8233 -0.4664

JOB |

Energies

Energy Value Units
SCF Done: -900.334303419 Eh
Zero-point correction 0.316579 Eh
Thermal correction to Energy 0.335484 Eh
Thermal correction to Enthalpy 0.336429 Eh
Thermal correction to Gibbs Free Energy 0.266531 Eh
Sum of electronic and zero-point Energies -900.017725 Eh
Sum of electronic and thermal Energies -899.998819 Eh
Sum of electronic and thermal Enthalpies -899.997875 Eh
Sum of electronic and thermal Free Energies -900.067772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6451 2.7421 0.8937 3.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7809 -112.9135 -122.9207 2.8003 3.7574 -2.2542

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