GENERAL INFO

Title: 000213421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124854
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: -1095.38310684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4331 0.3078 1.3700 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8816 -137.3371 -151.2938 -0.9961 -0.8376 6.7314

JOB |

Energies

Energy Value Units
SCF Done: -1095.38301224 Eh
Zero-point correction 0.436468 Eh
Thermal correction to Energy 0.460506 Eh
Thermal correction to Enthalpy 0.461450 Eh
Thermal correction to Gibbs Free Energy 0.380091 Eh
Sum of electronic and zero-point Energies -1094.946544 Eh
Sum of electronic and thermal Energies -1094.922506 Eh
Sum of electronic and thermal Enthalpies -1094.921562 Eh
Sum of electronic and thermal Free Energies -1095.002921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3743 1.3525 0.5550 2.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6296 -138.9389 -150.2069 -2.2725 0.0477 -7.9079

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