GENERAL INFO

Title: 000239084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.251036248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4324 2.0712 0.6996 2.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9120 -135.6464 -143.4255 -0.2329 1.8305 0.7214

JOB |

Energies

Energy Value Units
SCF Done: -982.251014191 Eh
Zero-point correction 0.425310 Eh
Thermal correction to Energy 0.448932 Eh
Thermal correction to Enthalpy 0.449876 Eh
Thermal correction to Gibbs Free Energy 0.371854 Eh
Sum of electronic and zero-point Energies -981.825704 Eh
Sum of electronic and thermal Energies -981.802082 Eh
Sum of electronic and thermal Enthalpies -981.801138 Eh
Sum of electronic and thermal Free Energies -981.879160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4479 2.1031 0.5839 2.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0209 -135.7186 -143.6617 -0.5700 0.1276 0.3208

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