GENERAL INFO

Title: 000040956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 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: -915.449077957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 2.2973 0.6530 3.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6425 -115.0759 -118.5081 5.5811 1.2544 0.7860

JOB |

Energies

Energy Value Units
SCF Done: -915.449093545 Eh
Zero-point correction 0.216328 Eh
Thermal correction to Energy 0.232124 Eh
Thermal correction to Enthalpy 0.233068 Eh
Thermal correction to Gibbs Free Energy 0.170537 Eh
Sum of electronic and zero-point Energies -915.232766 Eh
Sum of electronic and thermal Energies -915.216969 Eh
Sum of electronic and thermal Enthalpies -915.216025 Eh
Sum of electronic and thermal Free Energies -915.278557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1458 -2.3850 0.0381 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5163 -115.1938 -118.6690 5.5357 -0.0399 0.0990

Report data Creative Commons License
This HTML file Creative Commons License