GENERAL INFO

Title: 000123463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -905.862763956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 0.0627 -0.0476 1.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8238 -135.1088 -126.1080 7.1125 -6.6761 -4.5458

JOB |

Energies

Energy Value Units
SCF Done: -905.862764648 Eh
Zero-point correction 0.397171 Eh
Thermal correction to Energy 0.419881 Eh
Thermal correction to Enthalpy 0.420825 Eh
Thermal correction to Gibbs Free Energy 0.341293 Eh
Sum of electronic and zero-point Energies -905.465594 Eh
Sum of electronic and thermal Energies -905.442884 Eh
Sum of electronic and thermal Enthalpies -905.441940 Eh
Sum of electronic and thermal Free Energies -905.521472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6482 -0.0704 -0.0138 1.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9818 -124.7478 -136.5734 9.6637 -1.0242 2.7418

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