GENERAL INFO

Title: 000113014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1322.94567184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0386 -0.5114 1.2292 6.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5155 -166.0565 -179.4553 -10.4772 -20.7939 -2.9969

JOB |

Energies

Energy Value Units
SCF Done: -1322.94559275 Eh
Zero-point correction 0.472490 Eh
Thermal correction to Energy 0.502679 Eh
Thermal correction to Enthalpy 0.503623 Eh
Thermal correction to Gibbs Free Energy 0.409675 Eh
Sum of electronic and zero-point Energies -1322.473103 Eh
Sum of electronic and thermal Energies -1322.442914 Eh
Sum of electronic and thermal Enthalpies -1322.441969 Eh
Sum of electronic and thermal Free Energies -1322.535918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0609 1.1301 -0.4650 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3424 -179.0402 -170.4920 24.3011 -7.7870 5.8503

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