GENERAL INFO

Title: 000010175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -840.520677839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7431 -6.9995 1.1240 7.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8437 -102.4799 -105.2012 -10.1878 1.9621 2.2551

JOB |

Energies

Energy Value Units
SCF Done: -840.520717875 Eh
Zero-point correction 0.225959 Eh
Thermal correction to Energy 0.241596 Eh
Thermal correction to Enthalpy 0.242541 Eh
Thermal correction to Gibbs Free Energy 0.182802 Eh
Sum of electronic and zero-point Energies -840.294759 Eh
Sum of electronic and thermal Energies -840.279121 Eh
Sum of electronic and thermal Enthalpies -840.278177 Eh
Sum of electronic and thermal Free Energies -840.337916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3131 -7.1219 -0.9239 7.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4466 -100.7716 -104.8970 10.4270 1.8755 -1.5467

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