GENERAL INFO

Title: 000197435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 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: -1467.72249877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6035 4.1089 0.8876 4.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0093 -211.4597 -190.4106 6.3638 14.9922 7.1745

JOB |

Energies

Energy Value Units
SCF Done: -1467.72251770 Eh
Zero-point correction 0.434142 Eh
Thermal correction to Energy 0.461584 Eh
Thermal correction to Enthalpy 0.462528 Eh
Thermal correction to Gibbs Free Energy 0.376605 Eh
Sum of electronic and zero-point Energies -1467.288376 Eh
Sum of electronic and thermal Energies -1467.260933 Eh
Sum of electronic and thermal Enthalpies -1467.259989 Eh
Sum of electronic and thermal Free Energies -1467.345913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5047 4.1584 0.9405 4.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0066 -210.7245 -190.2390 6.0916 14.8907 7.4417

Report data Creative Commons License
This HTML file Creative Commons License