GENERAL INFO

Title: 000066438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1268.94197925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3018 1.2580 4.0783 4.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0907 -160.2171 -172.3456 -2.0874 -0.4400 -0.6829

JOB |

Energies

Energy Value Units
SCF Done: -1268.94197401 Eh
Zero-point correction 0.483607 Eh
Thermal correction to Energy 0.511916 Eh
Thermal correction to Enthalpy 0.512861 Eh
Thermal correction to Gibbs Free Energy 0.422532 Eh
Sum of electronic and zero-point Energies -1268.458367 Eh
Sum of electronic and thermal Energies -1268.430058 Eh
Sum of electronic and thermal Enthalpies -1268.429114 Eh
Sum of electronic and thermal Free Energies -1268.519442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3282 1.2445 4.0739 4.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9170 -160.2692 -172.4491 -2.1455 -0.6097 -0.7886

Report data Creative Commons License
This HTML file Creative Commons License