GENERAL INFO

Title: 000107201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 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: -959.948882379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9243 2.8365 3.6871 5.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7379 -121.3284 -135.2271 -2.1169 -1.2532 -0.6616

JOB |

Energies

Energy Value Units
SCF Done: -959.948814818 Eh
Zero-point correction 0.396737 Eh
Thermal correction to Energy 0.416315 Eh
Thermal correction to Enthalpy 0.417259 Eh
Thermal correction to Gibbs Free Energy 0.349287 Eh
Sum of electronic and zero-point Energies -959.552078 Eh
Sum of electronic and thermal Energies -959.532500 Eh
Sum of electronic and thermal Enthalpies -959.531555 Eh
Sum of electronic and thermal Free Energies -959.599528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9787 2.5288 3.8768 5.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7128 -122.0179 -134.9731 -4.0404 -1.7873 -0.3279

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