GENERAL INFO

Title: 000182706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 25 N 1 O 5
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: -1434.72946809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4187 -3.7600 0.0473 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3362 -190.4552 -178.1573 15.6598 1.8811 7.0722

JOB |

Energies

Energy Value Units
SCF Done: -1434.72950545 Eh
Zero-point correction 0.445354 Eh
Thermal correction to Energy 0.475244 Eh
Thermal correction to Enthalpy 0.476188 Eh
Thermal correction to Gibbs Free Energy 0.381421 Eh
Sum of electronic and zero-point Energies -1434.284152 Eh
Sum of electronic and thermal Energies -1434.254261 Eh
Sum of electronic and thermal Enthalpies -1434.253317 Eh
Sum of electronic and thermal Free Energies -1434.348085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 2.3438 0.1096 3.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5357 -203.3335 -178.2090 -7.7365 -7.3889 -3.1458

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