GENERAL INFO

Title: 000215886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127170
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: -1095.38751828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9153 0.8791 3.0623 3.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4984 -144.7683 -141.0026 -1.3738 -4.8363 3.8318

JOB |

Energies

Energy Value Units
SCF Done: -1095.38747395 Eh
Zero-point correction 0.434076 Eh
Thermal correction to Energy 0.460093 Eh
Thermal correction to Enthalpy 0.461037 Eh
Thermal correction to Gibbs Free Energy 0.372379 Eh
Sum of electronic and zero-point Energies -1094.953398 Eh
Sum of electronic and thermal Energies -1094.927381 Eh
Sum of electronic and thermal Enthalpies -1094.926437 Eh
Sum of electronic and thermal Free Energies -1095.015095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1216 1.6350 -2.6571 3.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5989 -147.5106 -137.9088 -1.8797 4.7654 -1.3564

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