GENERAL INFO

Title: 000299224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188240
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: -804.891206296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 -0.8522 -2.5099 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7525 -93.3618 -105.3397 2.7287 1.9430 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -804.891189083 Eh
Zero-point correction 0.265025 Eh
Thermal correction to Energy 0.282412 Eh
Thermal correction to Enthalpy 0.283356 Eh
Thermal correction to Gibbs Free Energy 0.213460 Eh
Sum of electronic and zero-point Energies -804.626164 Eh
Sum of electronic and thermal Energies -804.608777 Eh
Sum of electronic and thermal Enthalpies -804.607833 Eh
Sum of electronic and thermal Free Energies -804.677729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0257 -0.9186 -2.4901 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8633 -93.6596 -105.0693 2.7073 2.3315 -0.4125

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