GENERAL INFO

Title: 000095346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61139
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: -831.917491207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4400 2.2421 1.6955 3.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0257 -133.9542 -126.9369 -0.8680 -1.6701 -8.4805

JOB |

Energies

Energy Value Units
SCF Done: -831.917386917 Eh
Zero-point correction 0.417600 Eh
Thermal correction to Energy 0.438369 Eh
Thermal correction to Enthalpy 0.439313 Eh
Thermal correction to Gibbs Free Energy 0.369205 Eh
Sum of electronic and zero-point Energies -831.499787 Eh
Sum of electronic and thermal Energies -831.479018 Eh
Sum of electronic and thermal Enthalpies -831.478074 Eh
Sum of electronic and thermal Free Energies -831.548182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4774 2.0749 1.8476 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0052 -132.6617 -128.3323 -0.4251 -1.4852 -8.9733

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