GENERAL INFO

Title: 000094771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 3
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: -1002.04732615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0852 -1.9858 0.3488 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9983 -130.5761 -137.2484 -4.4700 -7.3047 -7.2892

JOB |

Energies

Energy Value Units
SCF Done: -1002.04726314 Eh
Zero-point correction 0.411211 Eh
Thermal correction to Energy 0.435180 Eh
Thermal correction to Enthalpy 0.436124 Eh
Thermal correction to Gibbs Free Energy 0.357623 Eh
Sum of electronic and zero-point Energies -1001.636052 Eh
Sum of electronic and thermal Energies -1001.612083 Eh
Sum of electronic and thermal Enthalpies -1001.611139 Eh
Sum of electronic and thermal Free Energies -1001.689641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1673 1.9193 0.1799 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2553 -130.1989 -138.3658 -4.0119 6.4114 7.3322

Report data Creative Commons License
This HTML file Creative Commons License