GENERAL INFO

Title: 000062443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.471657059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.0173 1.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6337 -90.6291 -91.5073 15.6609 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -765.471654475 Eh
Zero-point correction 0.235860 Eh
Thermal correction to Energy 0.251466 Eh
Thermal correction to Enthalpy 0.252410 Eh
Thermal correction to Gibbs Free Energy 0.190082 Eh
Sum of electronic and zero-point Energies -765.235794 Eh
Sum of electronic and thermal Energies -765.220188 Eh
Sum of electronic and thermal Enthalpies -765.219244 Eh
Sum of electronic and thermal Free Energies -765.281572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0172 1.0172

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5512 -90.7116 -91.2579 -15.7159 -0.0006 0.0000

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