GENERAL INFO

Title: 000193686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -976.396941584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8568 -0.5775 0.9761 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3155 -125.3048 -118.5638 3.3300 -7.1665 0.8049

JOB |

Energies

Energy Value Units
SCF Done: -976.396950041 Eh
Zero-point correction 0.329565 Eh
Thermal correction to Energy 0.349411 Eh
Thermal correction to Enthalpy 0.350355 Eh
Thermal correction to Gibbs Free Energy 0.281580 Eh
Sum of electronic and zero-point Energies -976.067385 Eh
Sum of electronic and thermal Energies -976.047539 Eh
Sum of electronic and thermal Enthalpies -976.046595 Eh
Sum of electronic and thermal Free Energies -976.115370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7820 1.0916 -0.9787 5.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2675 -126.2541 -118.5730 -6.2730 7.1351 1.5878

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