GENERAL INFO

Title: 000232930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135799
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: -1095.39541333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9700 -3.2041 0.2099 3.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1984 -131.9827 -151.9048 -5.7299 6.0876 3.0338

JOB |

Energies

Energy Value Units
SCF Done: -1095.39542064 Eh
Zero-point correction 0.430821 Eh
Thermal correction to Energy 0.457786 Eh
Thermal correction to Enthalpy 0.458730 Eh
Thermal correction to Gibbs Free Energy 0.372069 Eh
Sum of electronic and zero-point Energies -1094.964599 Eh
Sum of electronic and thermal Energies -1094.937635 Eh
Sum of electronic and thermal Enthalpies -1094.936691 Eh
Sum of electronic and thermal Free Energies -1095.023352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 -3.2020 0.3112 3.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8602 -131.1155 -152.5082 -5.7094 5.3588 2.8469

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