GENERAL INFO

Title: 000004426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3 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: -1470.15610630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9138 -5.1516 -4.4866 7.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4689 -201.9002 -197.0011 5.6921 13.6813 3.5988

JOB |

Energies

Energy Value Units
SCF Done: -1470.15620166 Eh
Zero-point correction 0.481111 Eh
Thermal correction to Energy 0.509386 Eh
Thermal correction to Enthalpy 0.510330 Eh
Thermal correction to Gibbs Free Energy 0.421266 Eh
Sum of electronic and zero-point Energies -1469.675091 Eh
Sum of electronic and thermal Energies -1469.646815 Eh
Sum of electronic and thermal Enthalpies -1469.645871 Eh
Sum of electronic and thermal Free Energies -1469.734935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8079 -4.3403 5.3327 7.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2016 -203.4579 -193.8656 2.4206 17.8198 0.0755

Report data Creative Commons License
This HTML file Creative Commons License