GENERAL INFO

Title: 000124101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1359.65439449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4039 -0.2372 2.3609 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6225 -171.8976 -179.4015 -4.7429 14.4378 0.6516

JOB |

Energies

Energy Value Units
SCF Done: -1359.65438940 Eh
Zero-point correction 0.445032 Eh
Thermal correction to Energy 0.474156 Eh
Thermal correction to Enthalpy 0.475101 Eh
Thermal correction to Gibbs Free Energy 0.379819 Eh
Sum of electronic and zero-point Energies -1359.209358 Eh
Sum of electronic and thermal Energies -1359.180233 Eh
Sum of electronic and thermal Enthalpies -1359.179289 Eh
Sum of electronic and thermal Free Energies -1359.274570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4498 1.8332 -1.3963 4.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6556 -175.9495 -174.5624 12.8557 -5.4727 3.2398

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