GENERAL INFO

Title: 000147789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80643
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: -915.450977123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4417 -6.7609 0.0013 8.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0231 -99.3589 -118.1086 -18.7688 0.0076 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -915.450966208 Eh
Zero-point correction 0.217406 Eh
Thermal correction to Energy 0.232760 Eh
Thermal correction to Enthalpy 0.233704 Eh
Thermal correction to Gibbs Free Energy 0.174865 Eh
Sum of electronic and zero-point Energies -915.233561 Eh
Sum of electronic and thermal Energies -915.218206 Eh
Sum of electronic and thermal Enthalpies -915.217262 Eh
Sum of electronic and thermal Free Energies -915.276101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3123 6.8629 -0.0013 8.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2803 -100.8038 -118.1086 18.9197 -0.0081 0.0082

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