GENERAL INFO

Title: 000155763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 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: -1299.55580409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6911 0.0468 1.6537 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.4265 -143.3048 -159.8483 10.1962 6.0059 3.4046

JOB |

Energies

Energy Value Units
SCF Done: -1299.55568541 Eh
Zero-point correction 0.425021 Eh
Thermal correction to Energy 0.450590 Eh
Thermal correction to Enthalpy 0.451534 Eh
Thermal correction to Gibbs Free Energy 0.366767 Eh
Sum of electronic and zero-point Energies -1299.130664 Eh
Sum of electronic and thermal Energies -1299.105095 Eh
Sum of electronic and thermal Enthalpies -1299.104151 Eh
Sum of electronic and thermal Free Energies -1299.188918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4577 0.7322 1.8458 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2470 -150.1744 -156.9178 17.5752 -6.0024 -6.1727

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