GENERAL INFO

Title: 000150068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -839.321950474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4375 2.1633 -0.2270 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8051 -116.6151 -101.6001 -13.6396 2.8572 1.9310

JOB |

Energies

Energy Value Units
SCF Done: -839.321951407 Eh
Zero-point correction 0.204872 Eh
Thermal correction to Energy 0.219848 Eh
Thermal correction to Enthalpy 0.220792 Eh
Thermal correction to Gibbs Free Energy 0.162389 Eh
Sum of electronic and zero-point Energies -839.117079 Eh
Sum of electronic and thermal Energies -839.102103 Eh
Sum of electronic and thermal Enthalpies -839.101159 Eh
Sum of electronic and thermal Free Energies -839.159562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4370 2.1469 -0.3514 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3560 -116.2790 -101.8880 -13.1122 3.5164 2.8034

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