GENERAL INFO

Title: 000065527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3
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: -1095.39917898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8835 -1.3874 0.6641 3.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8967 -145.8834 -140.8294 -3.4612 0.6600 -1.7048

JOB |

Energies

Energy Value Units
SCF Done: -1095.39915081 Eh
Zero-point correction 0.432849 Eh
Thermal correction to Energy 0.458738 Eh
Thermal correction to Enthalpy 0.459682 Eh
Thermal correction to Gibbs Free Energy 0.373054 Eh
Sum of electronic and zero-point Energies -1094.966302 Eh
Sum of electronic and thermal Energies -1094.940413 Eh
Sum of electronic and thermal Enthalpies -1094.939468 Eh
Sum of electronic and thermal Free Energies -1095.026097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9979 1.2987 -0.0733 3.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3494 -143.1226 -144.2397 -2.5579 1.2202 3.1320

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