GENERAL INFO

Title: 000127708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -865.433317479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8988 0.3186 0.1352 0.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2405 -119.3956 -129.1907 3.2430 -0.8948 0.8652

JOB |

Energies

Energy Value Units
SCF Done: -865.433412607 Eh
Zero-point correction 0.352684 Eh
Thermal correction to Energy 0.370478 Eh
Thermal correction to Enthalpy 0.371422 Eh
Thermal correction to Gibbs Free Energy 0.307744 Eh
Sum of electronic and zero-point Energies -865.080729 Eh
Sum of electronic and thermal Energies -865.062935 Eh
Sum of electronic and thermal Enthalpies -865.061991 Eh
Sum of electronic and thermal Free Energies -865.125668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8786 -0.3696 -0.1378 0.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3905 -118.9773 -129.2452 -4.2592 0.6849 0.6392

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