GENERAL INFO

Title: 000299281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O4
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: -916.588342464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0118 -2.4924 -1.5718 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9732 -104.0395 -120.1450 -12.6501 -0.7306 -6.9767

JOB |

Energies

Energy Value Units
SCF Done: -916.588330189 Eh
Zero-point correction 0.237121 Eh
Thermal correction to Energy 0.255000 Eh
Thermal correction to Enthalpy 0.255945 Eh
Thermal correction to Gibbs Free Energy 0.190171 Eh
Sum of electronic and zero-point Energies -916.351209 Eh
Sum of electronic and thermal Energies -916.333330 Eh
Sum of electronic and thermal Enthalpies -916.332386 Eh
Sum of electronic and thermal Free Energies -916.398159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 2.4872 1.5222 3.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2791 -103.0900 -120.3208 12.6093 1.8200 -6.4497

Report data Creative Commons License
This HTML file Creative Commons License