GENERAL INFO

Title: 000211570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -980.985648094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0592 -0.4349 -0.0164 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9619 -135.2428 -128.5459 -3.1163 -1.0487 0.7656

JOB |

Energies

Energy Value Units
SCF Done: -980.985538779 Eh
Zero-point correction 0.404659 Eh
Thermal correction to Energy 0.426009 Eh
Thermal correction to Enthalpy 0.426953 Eh
Thermal correction to Gibbs Free Energy 0.352118 Eh
Sum of electronic and zero-point Energies -980.580880 Eh
Sum of electronic and thermal Energies -980.559530 Eh
Sum of electronic and thermal Enthalpies -980.558586 Eh
Sum of electronic and thermal Free Energies -980.633421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6841 -1.5290 0.8719 4.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3098 -129.8910 -135.6480 -2.1667 1.5614 1.1930

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