GENERAL INFO

Title: 000160475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 4
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: -916.652976271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 -2.0788 -1.7285 2.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7538 -115.6208 -116.7128 1.0948 -2.1907 6.5717

JOB |

Energies

Energy Value Units
SCF Done: -916.653001047 Eh
Zero-point correction 0.238753 Eh
Thermal correction to Energy 0.255804 Eh
Thermal correction to Enthalpy 0.256748 Eh
Thermal correction to Gibbs Free Energy 0.194083 Eh
Sum of electronic and zero-point Energies -916.414248 Eh
Sum of electronic and thermal Energies -916.397197 Eh
Sum of electronic and thermal Enthalpies -916.396253 Eh
Sum of electronic and thermal Free Energies -916.458918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 2.1173 1.6796 2.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7410 -115.4888 -117.1004 -1.1334 2.0363 6.4308

Report data Creative Commons License
This HTML file Creative Commons License