GENERAL INFO

Title: 000052516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.305355972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1760 2.0213 -0.9771 9.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9019 -103.8016 -127.5485 14.2757 2.7196 -0.7753

JOB |

Energies

Energy Value Units
SCF Done: -960.305376069 Eh
Zero-point correction 0.410340 Eh
Thermal correction to Energy 0.430603 Eh
Thermal correction to Enthalpy 0.431547 Eh
Thermal correction to Gibbs Free Energy 0.361547 Eh
Sum of electronic and zero-point Energies -959.895036 Eh
Sum of electronic and thermal Energies -959.874773 Eh
Sum of electronic and thermal Enthalpies -959.873829 Eh
Sum of electronic and thermal Free Energies -959.943829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4628 -1.6073 -0.3409 8.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8495 -105.1905 -127.3169 12.9860 -5.4217 -1.6927

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