GENERAL INFO

Title: 000180230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -846.197654052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0376 -2.6430 -1.3957 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4824 -119.9269 -111.8271 -1.1129 -0.1210 -2.7558

JOB |

Energies

Energy Value Units
SCF Done: -846.197558754 Eh
Zero-point correction 0.322705 Eh
Thermal correction to Energy 0.340355 Eh
Thermal correction to Enthalpy 0.341300 Eh
Thermal correction to Gibbs Free Energy 0.278234 Eh
Sum of electronic and zero-point Energies -845.874854 Eh
Sum of electronic and thermal Energies -845.857203 Eh
Sum of electronic and thermal Enthalpies -845.856259 Eh
Sum of electronic and thermal Free Energies -845.919325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0154 -2.5224 1.6448 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1155 -119.5688 -112.6036 1.4625 -0.5079 3.6985

Report data Creative Commons License
This HTML file Creative Commons License