GENERAL INFO

Title: 000214075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO3
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: -1095.35313361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7104 -2.1318 0.8294 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0741 -135.1551 -142.1749 -2.3235 5.8820 0.7191

JOB |

Energies

Energy Value Units
SCF Done: -1095.35308298 Eh
Zero-point correction 0.436375 Eh
Thermal correction to Energy 0.460519 Eh
Thermal correction to Enthalpy 0.461463 Eh
Thermal correction to Gibbs Free Energy 0.381267 Eh
Sum of electronic and zero-point Energies -1094.916707 Eh
Sum of electronic and thermal Energies -1094.892564 Eh
Sum of electronic and thermal Enthalpies -1094.891620 Eh
Sum of electronic and thermal Free Energies -1094.971816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7199 -2.0227 -1.0546 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4959 -135.3644 -142.3792 1.3134 6.0890 -0.0892

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