GENERAL INFO

Title: 000222973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132224
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: -804.891280716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -0.0576 0.3687 0.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8785 -83.8196 -111.1083 -2.6474 2.3762 4.8689

JOB |

Energies

Energy Value Units
SCF Done: -804.891210553 Eh
Zero-point correction 0.265387 Eh
Thermal correction to Energy 0.282559 Eh
Thermal correction to Enthalpy 0.283503 Eh
Thermal correction to Gibbs Free Energy 0.214722 Eh
Sum of electronic and zero-point Energies -804.625824 Eh
Sum of electronic and thermal Energies -804.608652 Eh
Sum of electronic and thermal Enthalpies -804.607708 Eh
Sum of electronic and thermal Free Energies -804.676488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6457 -0.1060 0.3591 0.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2141 -84.2679 -111.1440 -4.1673 2.1151 4.7135

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