GENERAL INFO

Title: 000162571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101299
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: -982.214085365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3456 0.3862 2.4104 2.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9681 -133.0195 -137.6404 5.5241 1.7617 1.2284

JOB |

Energies

Energy Value Units
SCF Done: -982.214090217 Eh
Zero-point correction 0.431637 Eh
Thermal correction to Energy 0.452054 Eh
Thermal correction to Enthalpy 0.452998 Eh
Thermal correction to Gibbs Free Energy 0.379661 Eh
Sum of electronic and zero-point Energies -981.782453 Eh
Sum of electronic and thermal Energies -981.762036 Eh
Sum of electronic and thermal Enthalpies -981.761092 Eh
Sum of electronic and thermal Free Energies -981.834430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4976 -0.7607 2.2919 2.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9429 -133.7997 -137.7752 5.7297 -0.5889 -0.0424

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