GENERAL INFO

Title: 000053492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 5
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: -1283.76975213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0802 2.8899 -1.1131 5.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9388 -143.2372 -169.5756 5.4505 -4.6667 6.4606

JOB |

Energies

Energy Value Units
SCF Done: -1283.76976734 Eh
Zero-point correction 0.447616 Eh
Thermal correction to Energy 0.476532 Eh
Thermal correction to Enthalpy 0.477476 Eh
Thermal correction to Gibbs Free Energy 0.384792 Eh
Sum of electronic and zero-point Energies -1283.322151 Eh
Sum of electronic and thermal Energies -1283.293236 Eh
Sum of electronic and thermal Enthalpies -1283.292292 Eh
Sum of electronic and thermal Free Energies -1283.384975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3331 2.5619 0.9497 5.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7825 -143.6648 -171.2031 -4.0414 -2.2187 -5.1293

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