GENERAL INFO

Title: 000183935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1283.43945760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0625 -1.8833 -0.5024 1.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2658 -176.0173 -171.9427 -7.5082 -10.7791 -18.2018

JOB |

Energies

Energy Value Units
SCF Done: -1283.43940425 Eh
Zero-point correction 0.427753 Eh
Thermal correction to Energy 0.456807 Eh
Thermal correction to Enthalpy 0.457751 Eh
Thermal correction to Gibbs Free Energy 0.362892 Eh
Sum of electronic and zero-point Energies -1283.011651 Eh
Sum of electronic and thermal Energies -1282.982597 Eh
Sum of electronic and thermal Enthalpies -1282.981653 Eh
Sum of electronic and thermal Free Energies -1283.076513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 0.6953 -1.8224 1.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8368 -168.8112 -174.4537 10.8903 -11.5355 16.6086

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