GENERAL INFO

Title: 000288953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO
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: -905.834842960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 -0.4277 -0.8886 1.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8630 -127.8553 -129.9485 0.7254 -1.2747 0.5012

JOB |

Energies

Energy Value Units
SCF Done: -905.834888594 Eh
Zero-point correction 0.397890 Eh
Thermal correction to Energy 0.419341 Eh
Thermal correction to Enthalpy 0.420285 Eh
Thermal correction to Gibbs Free Energy 0.346427 Eh
Sum of electronic and zero-point Energies -905.436999 Eh
Sum of electronic and thermal Energies -905.415548 Eh
Sum of electronic and thermal Enthalpies -905.414604 Eh
Sum of electronic and thermal Free Energies -905.488462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 0.8243 0.7780 1.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7943 -127.9737 -129.7426 -0.2298 1.6905 0.1840

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