GENERAL INFO

Title: 000034207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.593903439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5787 0.4347 2.1432 2.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7177 -117.1156 -130.0423 -6.0200 12.4701 -5.1494

JOB |

Energies

Energy Value Units
SCF Done: -866.593837515 Eh
Zero-point correction 0.374061 Eh
Thermal correction to Energy 0.393159 Eh
Thermal correction to Enthalpy 0.394104 Eh
Thermal correction to Gibbs Free Energy 0.325860 Eh
Sum of electronic and zero-point Energies -866.219777 Eh
Sum of electronic and thermal Energies -866.200678 Eh
Sum of electronic and thermal Enthalpies -866.199734 Eh
Sum of electronic and thermal Free Energies -866.267978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5183 0.5373 2.1362 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7389 -118.9567 -130.2690 -4.9492 12.7121 -2.8712

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