GENERAL INFO

Title: 000129061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1207.59295642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6374 1.8192 -1.6094 2.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5020 -144.4143 -140.4240 -12.6948 -7.4609 9.5814

JOB |

Energies

Energy Value Units
SCF Done: -1207.59291201 Eh
Zero-point correction 0.435824 Eh
Thermal correction to Energy 0.463326 Eh
Thermal correction to Enthalpy 0.464270 Eh
Thermal correction to Gibbs Free Energy 0.376286 Eh
Sum of electronic and zero-point Energies -1207.157088 Eh
Sum of electronic and thermal Energies -1207.129587 Eh
Sum of electronic and thermal Enthalpies -1207.128642 Eh
Sum of electronic and thermal Free Energies -1207.216627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 -1.4594 -1.8641 2.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2859 -165.1887 -142.4252 -6.7397 11.0728 -2.4904

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