GENERAL INFO

Title: 000081586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -804.840995343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9552 1.9602 1.1738 3.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3094 -100.7049 -99.3758 -4.1171 2.0362 -3.7822

JOB |

Energies

Energy Value Units
SCF Done: -804.841031204 Eh
Zero-point correction 0.262619 Eh
Thermal correction to Energy 0.280635 Eh
Thermal correction to Enthalpy 0.281579 Eh
Thermal correction to Gibbs Free Energy 0.214920 Eh
Sum of electronic and zero-point Energies -804.578412 Eh
Sum of electronic and thermal Energies -804.560396 Eh
Sum of electronic and thermal Enthalpies -804.559452 Eh
Sum of electronic and thermal Free Energies -804.626111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6743 0.7388 1.1590 3.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4334 -100.6247 -99.9403 3.3031 4.7660 -2.5956

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