GENERAL INFO

Title: 000023146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16302
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: -982.203963838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8493 1.2929 -0.1271 1.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8310 -140.0278 -137.4638 0.1243 -0.8773 1.7304

JOB |

Energies

Energy Value Units
SCF Done: -982.203964990 Eh
Zero-point correction 0.425008 Eh
Thermal correction to Energy 0.448468 Eh
Thermal correction to Enthalpy 0.449412 Eh
Thermal correction to Gibbs Free Energy 0.372804 Eh
Sum of electronic and zero-point Energies -981.778957 Eh
Sum of electronic and thermal Energies -981.755497 Eh
Sum of electronic and thermal Enthalpies -981.754553 Eh
Sum of electronic and thermal Free Energies -981.831161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9027 -1.2577 -0.1084 1.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1297 -139.7820 -137.4507 -0.6278 0.6757 -1.7029

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