GENERAL INFO

Title: 000105028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 24 N 6 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: -1669.60462491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9627 11.6099 9.3083 14.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2233 -243.5988 -205.8052 -34.1185 -15.4302 11.4804

JOB |

Energies

Energy Value Units
SCF Done: -1669.60466845 Eh
Zero-point correction 0.461451 Eh
Thermal correction to Energy 0.492950 Eh
Thermal correction to Enthalpy 0.493894 Eh
Thermal correction to Gibbs Free Energy 0.396193 Eh
Sum of electronic and zero-point Energies -1669.143217 Eh
Sum of electronic and thermal Energies -1669.111719 Eh
Sum of electronic and thermal Enthalpies -1669.110775 Eh
Sum of electronic and thermal Free Energies -1669.208475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8679 7.7785 -12.6922 14.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6482 -244.4597 -204.7949 28.8591 -23.4338 4.0829

Report data Creative Commons License
This HTML file Creative Commons License