GENERAL INFO

Title: 000101126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.87819493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0525 5.6073 -1.3980 5.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1397 -168.3408 -174.0536 23.0446 -11.4510 -1.3481

JOB |

Energies

Energy Value Units
SCF Done: -1396.87815955 Eh
Zero-point correction 0.455832 Eh
Thermal correction to Energy 0.487169 Eh
Thermal correction to Enthalpy 0.488113 Eh
Thermal correction to Gibbs Free Energy 0.392829 Eh
Sum of electronic and zero-point Energies -1396.422327 Eh
Sum of electronic and thermal Energies -1396.390991 Eh
Sum of electronic and thermal Enthalpies -1396.390047 Eh
Sum of electronic and thermal Free Energies -1396.485331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 5.4279 -1.9705 5.7793

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6302 -165.6145 -176.2028 22.0513 -12.9720 -0.6314

Report data Creative Commons License
This HTML file Creative Commons License