GENERAL INFO

Title: 000011059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.826289647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5573 -1.7699 1.3048 2.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7209 -129.1137 -140.8208 4.5643 -4.5708 6.0350

JOB |

Energies

Energy Value Units
SCF Done: -979.826294721 Eh
Zero-point correction 0.380746 Eh
Thermal correction to Energy 0.401993 Eh
Thermal correction to Enthalpy 0.402937 Eh
Thermal correction to Gibbs Free Energy 0.328569 Eh
Sum of electronic and zero-point Energies -979.445548 Eh
Sum of electronic and thermal Energies -979.424302 Eh
Sum of electronic and thermal Enthalpies -979.423357 Eh
Sum of electronic and thermal Free Energies -979.497725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6584 1.6103 -1.3847 2.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2673 -128.6750 -141.5645 -3.0963 3.7995 5.5343

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