GENERAL INFO

Title: 000001889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -878.583799412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 -2.0691 -1.4181 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4639 -126.6254 -101.9619 -5.5688 8.4333 2.5969

JOB |

Energies

Energy Value Units
SCF Done: -878.583751849 Eh
Zero-point correction 0.233140 Eh
Thermal correction to Energy 0.248931 Eh
Thermal correction to Enthalpy 0.249876 Eh
Thermal correction to Gibbs Free Energy 0.188765 Eh
Sum of electronic and zero-point Energies -878.350611 Eh
Sum of electronic and thermal Energies -878.334820 Eh
Sum of electronic and thermal Enthalpies -878.333876 Eh
Sum of electronic and thermal Free Energies -878.394986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 -2.3009 -0.9884 2.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4125 -124.7701 -103.8770 -3.5491 9.3081 7.1575

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