GENERAL INFO

Title: 000117033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -942.724388818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2688 4.0447 0.6253 5.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5392 -140.1589 -132.9312 7.5542 1.4734 -1.0151

JOB |

Energies

Energy Value Units
SCF Done: -942.724368545 Eh
Zero-point correction 0.381744 Eh
Thermal correction to Energy 0.403810 Eh
Thermal correction to Enthalpy 0.404754 Eh
Thermal correction to Gibbs Free Energy 0.328089 Eh
Sum of electronic and zero-point Energies -942.342624 Eh
Sum of electronic and thermal Energies -942.320559 Eh
Sum of electronic and thermal Enthalpies -942.319614 Eh
Sum of electronic and thermal Free Energies -942.396280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3688 3.9518 0.6867 5.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2553 -139.9436 -133.0328 9.0846 1.4542 -1.2953

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