GENERAL INFO

Title: 000247345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO6
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: -1509.87133192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8183 -0.3652 3.8065 3.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5671 -166.1730 -193.7814 -0.1729 -13.4428 -3.7836

JOB |

Energies

Energy Value Units
SCF Done: -1509.87126094 Eh
Zero-point correction 0.454020 Eh
Thermal correction to Energy 0.484634 Eh
Thermal correction to Enthalpy 0.485578 Eh
Thermal correction to Gibbs Free Energy 0.389525 Eh
Sum of electronic and zero-point Energies -1509.417241 Eh
Sum of electronic and thermal Energies -1509.386627 Eh
Sum of electronic and thermal Enthalpies -1509.385683 Eh
Sum of electronic and thermal Free Energies -1509.481736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8318 0.2485 3.8126 3.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4662 -166.7065 -193.6378 2.1383 14.3386 -1.4832

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