GENERAL INFO

Title: 000226506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143947
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: -919.037708655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7061 -2.0490 0.9290 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1484 -114.2300 -117.7428 25.1130 -8.3556 -1.2096

JOB |

Energies

Energy Value Units
SCF Done: -919.037712714 Eh
Zero-point correction 0.285138 Eh
Thermal correction to Energy 0.302732 Eh
Thermal correction to Enthalpy 0.303676 Eh
Thermal correction to Gibbs Free Energy 0.238898 Eh
Sum of electronic and zero-point Energies -918.752575 Eh
Sum of electronic and thermal Energies -918.734981 Eh
Sum of electronic and thermal Enthalpies -918.734037 Eh
Sum of electronic and thermal Free Energies -918.798815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7302 1.9894 0.9091 6.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7531 -113.9258 -117.6433 25.3252 8.3362 1.3897

Report data Creative Commons License
This HTML file Creative Commons License