GENERAL INFO

Title: 000289996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O4
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: -1376.91081878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5523 -1.1601 1.9015 5.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4333 -146.4456 -189.1778 8.5032 -6.5270 1.4556

JOB |

Energies

Energy Value Units
SCF Done: -1376.91073228 Eh
Zero-point correction 0.458724 Eh
Thermal correction to Energy 0.487170 Eh
Thermal correction to Enthalpy 0.488114 Eh
Thermal correction to Gibbs Free Energy 0.394765 Eh
Sum of electronic and zero-point Energies -1376.452009 Eh
Sum of electronic and thermal Energies -1376.423562 Eh
Sum of electronic and thermal Enthalpies -1376.422618 Eh
Sum of electronic and thermal Free Energies -1376.515967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3688 1.5526 2.1362 5.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8053 -144.0108 -189.3235 -2.9945 -5.2026 -5.0855

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