GENERAL INFO

Title: 000027164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.723801329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5347 0.0734 -0.5879 0.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3857 -90.2752 -114.6921 13.4282 -7.6402 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -900.723824284 Eh
Zero-point correction 0.331129 Eh
Thermal correction to Energy 0.350878 Eh
Thermal correction to Enthalpy 0.351822 Eh
Thermal correction to Gibbs Free Energy 0.280295 Eh
Sum of electronic and zero-point Energies -900.392695 Eh
Sum of electronic and thermal Energies -900.372947 Eh
Sum of electronic and thermal Enthalpies -900.372003 Eh
Sum of electronic and thermal Free Energies -900.443529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5386 -0.5610 -1.0793 1.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6657 -91.2550 -114.7629 11.2429 6.6040 0.2448

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