GENERAL INFO

Title: 000056540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -978.800547334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2705 -0.9260 0.3664 4.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6738 -128.2462 -128.4178 -4.2689 0.7050 5.6668

JOB |

Energies

Energy Value Units
SCF Done: -978.800538442 Eh
Zero-point correction 0.370138 Eh
Thermal correction to Energy 0.392577 Eh
Thermal correction to Enthalpy 0.393521 Eh
Thermal correction to Gibbs Free Energy 0.316089 Eh
Sum of electronic and zero-point Energies -978.430400 Eh
Sum of electronic and thermal Energies -978.407961 Eh
Sum of electronic and thermal Enthalpies -978.407017 Eh
Sum of electronic and thermal Free Energies -978.484449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2417 1.0580 0.3416 4.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1330 -126.8958 -129.9542 -3.9069 -1.5685 -5.3360

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