GENERAL INFO

Title: 000274521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169810
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: -919.024701506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.2678 2.1905 2.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5819 -105.9749 -127.9175 -0.0456 0.0216 2.7134

JOB |

Energies

Energy Value Units
SCF Done: -919.024664464 Eh
Zero-point correction 0.281989 Eh
Thermal correction to Energy 0.300478 Eh
Thermal correction to Enthalpy 0.301422 Eh
Thermal correction to Gibbs Free Energy 0.234176 Eh
Sum of electronic and zero-point Energies -918.742675 Eh
Sum of electronic and thermal Energies -918.724186 Eh
Sum of electronic and thermal Enthalpies -918.723242 Eh
Sum of electronic and thermal Free Energies -918.790488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1530 -2.2010 2.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5834 -105.7403 -127.7835 0.0394 -0.0142 -1.4775

Report data Creative Commons License
This HTML file Creative Commons License