GENERAL INFO

Title: 000039154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 1 O 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.12170667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3875 5.3448 -4.4278 15.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0086 -115.3371 -165.3729 -42.0953 25.1868 -6.4868

JOB |

Energies

Energy Value Units
SCF Done: -1396.12161929 Eh
Zero-point correction 0.448655 Eh
Thermal correction to Energy 0.477444 Eh
Thermal correction to Enthalpy 0.478388 Eh
Thermal correction to Gibbs Free Energy 0.388475 Eh
Sum of electronic and zero-point Energies -1395.672964 Eh
Sum of electronic and thermal Energies -1395.644175 Eh
Sum of electronic and thermal Enthalpies -1395.643231 Eh
Sum of electronic and thermal Free Energies -1395.733144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7579 -0.6067 -3.3655 15.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3902 -136.7082 -165.9799 -15.2193 -13.6011 -9.0305

Report data Creative Commons License
This HTML file Creative Commons License