GENERAL INFO

Title: 000095729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60708
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: -840.510372291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1791 -3.2011 -2.2020 4.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2177 -102.5772 -98.1888 3.0474 7.4762 2.9649

JOB |

Energies

Energy Value Units
SCF Done: -840.510378168 Eh
Zero-point correction 0.226115 Eh
Thermal correction to Energy 0.242133 Eh
Thermal correction to Enthalpy 0.243077 Eh
Thermal correction to Gibbs Free Energy 0.179864 Eh
Sum of electronic and zero-point Energies -840.284263 Eh
Sum of electronic and thermal Energies -840.268246 Eh
Sum of electronic and thermal Enthalpies -840.267301 Eh
Sum of electronic and thermal Free Energies -840.330515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 3.5354 -1.3515 4.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3643 -101.2564 -100.3872 3.6372 -6.3147 -2.7053

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