GENERAL INFO

Title: 000201989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 2
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: -983.389691299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 -2.2244 2.5857 3.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0322 -134.8460 -148.0711 8.9568 -15.9700 5.5042

JOB |

Energies

Energy Value Units
SCF Done: -983.389683792 Eh
Zero-point correction 0.445811 Eh
Thermal correction to Energy 0.470553 Eh
Thermal correction to Enthalpy 0.471497 Eh
Thermal correction to Gibbs Free Energy 0.387689 Eh
Sum of electronic and zero-point Energies -982.943873 Eh
Sum of electronic and thermal Energies -982.919131 Eh
Sum of electronic and thermal Enthalpies -982.918187 Eh
Sum of electronic and thermal Free Energies -983.001994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1349 2.5790 2.2453 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0232 -137.9404 -146.1486 10.0472 14.5308 -8.1140

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