GENERAL INFO

Title: 000091381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59146
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: -866.602786918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 0.9531 -2.5316 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3026 -119.7142 -122.2373 -3.1456 -0.8588 -1.2808

JOB |

Energies

Energy Value Units
SCF Done: -866.602763234 Eh
Zero-point correction 0.370394 Eh
Thermal correction to Energy 0.391099 Eh
Thermal correction to Enthalpy 0.392043 Eh
Thermal correction to Gibbs Free Energy 0.318127 Eh
Sum of electronic and zero-point Energies -866.232369 Eh
Sum of electronic and thermal Energies -866.211664 Eh
Sum of electronic and thermal Enthalpies -866.210720 Eh
Sum of electronic and thermal Free Energies -866.284636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6353 0.4534 2.6113 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3573 -114.4934 -122.0905 0.4462 -1.8422 1.3416

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