GENERAL INFO

Title: 000008579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 2
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: -863.291374572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1559 2.3304 -3.4956 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1112 -117.3850 -123.1619 -5.6644 3.7372 1.5824

JOB |

Energies

Energy Value Units
SCF Done: -863.291339224 Eh
Zero-point correction 0.319529 Eh
Thermal correction to Energy 0.338743 Eh
Thermal correction to Enthalpy 0.339687 Eh
Thermal correction to Gibbs Free Energy 0.269113 Eh
Sum of electronic and zero-point Energies -862.971810 Eh
Sum of electronic and thermal Energies -862.952596 Eh
Sum of electronic and thermal Enthalpies -862.951652 Eh
Sum of electronic and thermal Free Energies -863.022226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2690 3.1330 2.7497 4.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8106 -118.2073 -121.2290 5.8826 2.6305 -2.0865

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