GENERAL INFO

Title: 000240669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -919.009512455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5068 -0.2820 1.6512 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3449 -116.6171 -114.0664 11.1151 7.4515 0.0392

JOB |

Energies

Energy Value Units
SCF Done: -919.009489240 Eh
Zero-point correction 0.281235 Eh
Thermal correction to Energy 0.300461 Eh
Thermal correction to Enthalpy 0.301405 Eh
Thermal correction to Gibbs Free Energy 0.230978 Eh
Sum of electronic and zero-point Energies -918.728254 Eh
Sum of electronic and thermal Energies -918.709028 Eh
Sum of electronic and thermal Enthalpies -918.708084 Eh
Sum of electronic and thermal Free Energies -918.778512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5281 -0.4714 1.5591 3.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8699 -115.6894 -115.0960 12.7503 -1.8612 -1.3711

Report data Creative Commons License
This HTML file Creative Commons License