GENERAL INFO

Title: 000038604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24990
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: -1398.07815117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7328 -2.5763 6.1010 6.6631

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2139 -167.5957 -179.0480 -0.0270 8.4164 -4.1263

JOB |

Energies

Energy Value Units
SCF Done: -1398.07817069 Eh
Zero-point correction 0.480012 Eh
Thermal correction to Energy 0.510095 Eh
Thermal correction to Enthalpy 0.511039 Eh
Thermal correction to Gibbs Free Energy 0.418095 Eh
Sum of electronic and zero-point Energies -1397.598158 Eh
Sum of electronic and thermal Energies -1397.568076 Eh
Sum of electronic and thermal Enthalpies -1397.567132 Eh
Sum of electronic and thermal Free Energies -1397.660075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9701 4.1625 3.3610 6.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3784 -162.5006 -175.0254 -5.0551 -11.0914 2.5578

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