GENERAL INFO

Title: 000155351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96123
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: -905.889891098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4268 3.6597 1.3720 3.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1635 -137.9620 -125.6673 2.1132 4.9591 -1.7237

JOB |

Energies

Energy Value Units
SCF Done: -905.889847161 Eh
Zero-point correction 0.396948 Eh
Thermal correction to Energy 0.419273 Eh
Thermal correction to Enthalpy 0.420217 Eh
Thermal correction to Gibbs Free Energy 0.344029 Eh
Sum of electronic and zero-point Energies -905.492899 Eh
Sum of electronic and thermal Energies -905.470575 Eh
Sum of electronic and thermal Enthalpies -905.469630 Eh
Sum of electronic and thermal Free Energies -905.545818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 3.9222 -0.1162 3.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5550 -138.3150 -126.2225 -2.9118 3.7925 -2.3320

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