GENERAL INFO

Title: 000038863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24771
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: -1247.81817892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1012 2.2764 2.0806 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3652 -173.0846 -160.1917 12.0544 2.0658 4.7292

JOB |

Energies

Energy Value Units
SCF Done: -1247.81810932 Eh
Zero-point correction 0.472174 Eh
Thermal correction to Energy 0.500174 Eh
Thermal correction to Enthalpy 0.501118 Eh
Thermal correction to Gibbs Free Energy 0.414465 Eh
Sum of electronic and zero-point Energies -1247.345935 Eh
Sum of electronic and thermal Energies -1247.317936 Eh
Sum of electronic and thermal Enthalpies -1247.316992 Eh
Sum of electronic and thermal Free Energies -1247.403644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8393 -2.5197 -1.9163 3.2750

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8940 -175.2729 -160.9173 -10.0251 -2.2199 5.3289

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