GENERAL INFO

Title: 000175860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 6
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: -1398.12150111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0548 -0.7646 -0.5850 7.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9920 -178.7454 -186.4644 7.9605 2.6198 4.6585

JOB |

Energies

Energy Value Units
SCF Done: -1398.12156480 Eh
Zero-point correction 0.476446 Eh
Thermal correction to Energy 0.508404 Eh
Thermal correction to Enthalpy 0.509348 Eh
Thermal correction to Gibbs Free Energy 0.409770 Eh
Sum of electronic and zero-point Energies -1397.645119 Eh
Sum of electronic and thermal Energies -1397.613161 Eh
Sum of electronic and thermal Enthalpies -1397.612217 Eh
Sum of electronic and thermal Free Energies -1397.711795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0748 0.7861 -0.1389 7.1197

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5264 -177.9026 -187.5948 7.1623 1.6049 3.3948

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