GENERAL INFO

Title: 000231622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3
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: -846.281420334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7468 2.7456 4.2054 5.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2736 -100.8059 -121.8799 -5.3312 -14.5635 -9.0637

JOB |

Energies

Energy Value Units
SCF Done: -846.281391616 Eh
Zero-point correction 0.323851 Eh
Thermal correction to Energy 0.342382 Eh
Thermal correction to Enthalpy 0.343326 Eh
Thermal correction to Gibbs Free Energy 0.275458 Eh
Sum of electronic and zero-point Energies -845.957541 Eh
Sum of electronic and thermal Energies -845.939010 Eh
Sum of electronic and thermal Enthalpies -845.938066 Eh
Sum of electronic and thermal Free Energies -846.005933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1244 2.6207 4.3469 5.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3633 -103.4365 -123.9176 -5.6538 -11.1251 -12.3032

Report data Creative Commons License
This HTML file Creative Commons License