GENERAL INFO

Title: 000179520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -764.446857994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6330 3.5926 0.0754 3.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3822 -106.4683 -94.8373 6.6646 -0.1106 -0.4639

JOB |

Energies

Energy Value Units
SCF Done: -764.446851724 Eh
Zero-point correction 0.213037 Eh
Thermal correction to Energy 0.226729 Eh
Thermal correction to Enthalpy 0.227673 Eh
Thermal correction to Gibbs Free Energy 0.173641 Eh
Sum of electronic and zero-point Energies -764.233814 Eh
Sum of electronic and thermal Energies -764.220123 Eh
Sum of electronic and thermal Enthalpies -764.219179 Eh
Sum of electronic and thermal Free Energies -764.273211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 -3.5616 -0.0150 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8073 -107.1586 -94.8234 5.0212 -0.1267 0.0061

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