GENERAL INFO

Title: 000116746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93467
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: -831.930302103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0900 -0.7494 -0.6868 1.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0548 -125.7510 -127.3801 1.2587 3.8949 8.0041

JOB |

Energies

Energy Value Units
SCF Done: -831.930329404 Eh
Zero-point correction 0.415974 Eh
Thermal correction to Energy 0.437619 Eh
Thermal correction to Enthalpy 0.438564 Eh
Thermal correction to Gibbs Free Energy 0.363653 Eh
Sum of electronic and zero-point Energies -831.514355 Eh
Sum of electronic and thermal Energies -831.492710 Eh
Sum of electronic and thermal Enthalpies -831.491766 Eh
Sum of electronic and thermal Free Energies -831.566677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -0.7306 0.7077 1.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0139 -126.0768 -127.0260 -1.4131 4.0735 -8.0749

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