GENERAL INFO

Title: 000160150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -982.187691328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6080 -1.6287 0.9545 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9815 -136.9894 -142.1691 7.6261 -9.9322 11.4589

JOB |

Energies

Energy Value Units
SCF Done: -982.187689003 Eh
Zero-point correction 0.433198 Eh
Thermal correction to Energy 0.451262 Eh
Thermal correction to Enthalpy 0.452206 Eh
Thermal correction to Gibbs Free Energy 0.390658 Eh
Sum of electronic and zero-point Energies -981.754491 Eh
Sum of electronic and thermal Energies -981.736427 Eh
Sum of electronic and thermal Enthalpies -981.735483 Eh
Sum of electronic and thermal Free Energies -981.797031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6139 -1.5643 1.0392 3.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2245 -135.4943 -143.4464 7.0658 -10.3684 10.9170

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