GENERAL INFO

Title: 000077093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -801.284289950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1861 -3.1493 -2.3540 4.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6798 -100.1721 -96.7962 5.9731 0.5109 0.2106

JOB |

Energies

Energy Value Units
SCF Done: -801.284278257 Eh
Zero-point correction 0.198184 Eh
Thermal correction to Energy 0.212245 Eh
Thermal correction to Enthalpy 0.213189 Eh
Thermal correction to Gibbs Free Energy 0.157133 Eh
Sum of electronic and zero-point Energies -801.086094 Eh
Sum of electronic and thermal Energies -801.072033 Eh
Sum of electronic and thermal Enthalpies -801.071089 Eh
Sum of electronic and thermal Free Energies -801.127145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7576 -4.0337 -0.1433 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8235 -99.0506 -98.4254 -2.8521 -2.4746 -1.5785

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