GENERAL INFO

Title: 000221673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.622421297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7088 -1.1876 -1.5004 2.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9266 -99.4737 -98.9078 2.5038 -0.5562 -7.6562

JOB |

Energies

Energy Value Units
SCF Done: -803.622436336 Eh
Zero-point correction 0.240950 Eh
Thermal correction to Energy 0.257867 Eh
Thermal correction to Enthalpy 0.258811 Eh
Thermal correction to Gibbs Free Energy 0.192987 Eh
Sum of electronic and zero-point Energies -803.381486 Eh
Sum of electronic and thermal Energies -803.364569 Eh
Sum of electronic and thermal Enthalpies -803.363625 Eh
Sum of electronic and thermal Free Energies -803.429449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8190 -0.9720 -1.5968 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5015 -98.2622 -100.5351 1.7404 -1.0435 -7.5619

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