GENERAL INFO

Title: 000285444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O4
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: -804.808892199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2345 -1.0163 1.3854 1.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3408 -92.1556 -102.8637 -1.8634 -4.6148 1.7890

JOB |

Energies

Energy Value Units
SCF Done: -804.808862551 Eh
Zero-point correction 0.267664 Eh
Thermal correction to Energy 0.283082 Eh
Thermal correction to Enthalpy 0.284026 Eh
Thermal correction to Gibbs Free Energy 0.222268 Eh
Sum of electronic and zero-point Energies -804.541198 Eh
Sum of electronic and thermal Energies -804.525781 Eh
Sum of electronic and thermal Enthalpies -804.524836 Eh
Sum of electronic and thermal Free Energies -804.586595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4645 0.6640 1.5325 1.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6423 -92.7319 -102.9532 -0.1691 4.2565 1.1866

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