GENERAL INFO

Title: 000201296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
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: -1056.14977133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5252 1.2227 -1.7686 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3765 -129.8591 -147.3384 3.8469 -6.7617 4.2330

JOB |

Energies

Energy Value Units
SCF Done: -1056.14961540 Eh
Zero-point correction 0.409783 Eh
Thermal correction to Energy 0.431366 Eh
Thermal correction to Enthalpy 0.432310 Eh
Thermal correction to Gibbs Free Energy 0.359283 Eh
Sum of electronic and zero-point Energies -1055.739833 Eh
Sum of electronic and thermal Energies -1055.718250 Eh
Sum of electronic and thermal Enthalpies -1055.717305 Eh
Sum of electronic and thermal Free Energies -1055.790333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5353 -0.9360 1.9283 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8192 -129.0517 -148.2465 -2.5584 6.9014 1.5031

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