GENERAL INFO

Title: 000023480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 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: -831.910465052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 0.8740 0.2945 0.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6530 -128.1496 -122.4124 4.9724 4.0150 2.1311

JOB |

Energies

Energy Value Units
SCF Done: -831.910524536 Eh
Zero-point correction 0.415497 Eh
Thermal correction to Energy 0.437292 Eh
Thermal correction to Enthalpy 0.438236 Eh
Thermal correction to Gibbs Free Energy 0.362140 Eh
Sum of electronic and zero-point Energies -831.495027 Eh
Sum of electronic and thermal Energies -831.473233 Eh
Sum of electronic and thermal Enthalpies -831.472289 Eh
Sum of electronic and thermal Free Energies -831.548384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1532 0.8430 -0.3711 0.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4378 -128.0588 -122.5350 -4.6196 4.4236 -1.6162

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