GENERAL INFO

Title: 000055853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1
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: -920.710540331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9202 -0.0616 -0.7954 4.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7953 -125.1881 -124.6868 7.0607 -0.7548 -1.1341

JOB |

Energies

Energy Value Units
SCF Done: -920.710553277 Eh
Zero-point correction 0.368731 Eh
Thermal correction to Energy 0.388231 Eh
Thermal correction to Enthalpy 0.389175 Eh
Thermal correction to Gibbs Free Energy 0.320870 Eh
Sum of electronic and zero-point Energies -920.341822 Eh
Sum of electronic and thermal Energies -920.322322 Eh
Sum of electronic and thermal Enthalpies -920.321378 Eh
Sum of electronic and thermal Free Energies -920.389683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9139 0.0844 0.8309 4.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0898 -125.0311 -124.7726 -7.2655 0.6602 -1.0811

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