GENERAL INFO

Title: 000248891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.888562045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2560 2.4592 0.7765 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4230 -108.0325 -113.2900 0.7034 0.3562 -0.6928

JOB |

Energies

Energy Value Units
SCF Done: -843.888574013 Eh
Zero-point correction 0.278699 Eh
Thermal correction to Energy 0.296124 Eh
Thermal correction to Enthalpy 0.297068 Eh
Thermal correction to Gibbs Free Energy 0.229065 Eh
Sum of electronic and zero-point Energies -843.609875 Eh
Sum of electronic and thermal Energies -843.592450 Eh
Sum of electronic and thermal Enthalpies -843.591506 Eh
Sum of electronic and thermal Free Energies -843.659509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2135 2.5383 0.5591 2.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8601 -108.3999 -113.1346 0.9648 0.4312 -1.1664

Report data Creative Commons License
This HTML file Creative Commons License