GENERAL INFO

Title: 000192366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 4
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: -1247.85428649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1244 -2.9793 -0.6283 3.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5489 -184.2218 -163.1285 -5.4657 -0.0525 2.2003

JOB |

Energies

Energy Value Units
SCF Done: -1247.85432204 Eh
Zero-point correction 0.469921 Eh
Thermal correction to Energy 0.499222 Eh
Thermal correction to Enthalpy 0.500166 Eh
Thermal correction to Gibbs Free Energy 0.410390 Eh
Sum of electronic and zero-point Energies -1247.384401 Eh
Sum of electronic and thermal Energies -1247.355100 Eh
Sum of electronic and thermal Enthalpies -1247.354156 Eh
Sum of electronic and thermal Free Energies -1247.443932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3903 -2.8334 -0.2204 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7552 -182.8403 -164.8929 -1.4441 -0.4833 6.2057

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