GENERAL INFO

Title: 000256990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO7
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: -1472.00954272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0816 -2.5620 -3.0922 4.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4198 -177.0551 -180.7409 -1.6769 11.1458 -1.0130

JOB |

Energies

Energy Value Units
SCF Done: -1472.00943936 Eh
Zero-point correction 0.458526 Eh
Thermal correction to Energy 0.491657 Eh
Thermal correction to Enthalpy 0.492601 Eh
Thermal correction to Gibbs Free Energy 0.390187 Eh
Sum of electronic and zero-point Energies -1471.550913 Eh
Sum of electronic and thermal Energies -1471.517783 Eh
Sum of electronic and thermal Enthalpies -1471.516838 Eh
Sum of electronic and thermal Free Energies -1471.619252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0601 -4.0267 0.0562 4.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0266 -180.4014 -176.9537 -7.8578 10.3727 0.6801

Report data Creative Commons License
This HTML file Creative Commons License