GENERAL INFO

Title: 000158099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3
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: -1228.00671848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 3.3359 -0.8163 3.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9214 -175.6855 -163.3963 -5.3306 1.8151 0.5633

JOB |

Energies

Energy Value Units
SCF Done: -1228.00666278 Eh
Zero-point correction 0.489781 Eh
Thermal correction to Energy 0.516275 Eh
Thermal correction to Enthalpy 0.517219 Eh
Thermal correction to Gibbs Free Energy 0.432866 Eh
Sum of electronic and zero-point Energies -1227.516882 Eh
Sum of electronic and thermal Energies -1227.490388 Eh
Sum of electronic and thermal Enthalpies -1227.489444 Eh
Sum of electronic and thermal Free Energies -1227.573797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 3.3567 0.6594 3.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1456 -175.8236 -163.4400 4.7490 1.4934 -0.2081

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