GENERAL INFO

Title: 000297842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N2O5
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: -1490.12657013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6862 -1.1986 2.3107 5.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4026 -180.5778 -183.9422 10.9017 -10.3984 6.0234

JOB |

Energies

Energy Value Units
SCF Done: -1490.12653212 Eh
Zero-point correction 0.468481 Eh
Thermal correction to Energy 0.499034 Eh
Thermal correction to Enthalpy 0.499979 Eh
Thermal correction to Gibbs Free Energy 0.398307 Eh
Sum of electronic and zero-point Energies -1489.658051 Eh
Sum of electronic and thermal Energies -1489.627498 Eh
Sum of electronic and thermal Enthalpies -1489.626554 Eh
Sum of electronic and thermal Free Energies -1489.728225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2939 1.4148 -2.8814 5.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0918 -181.1312 -187.5302 -9.8260 11.4451 7.4772

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