GENERAL INFO

Title: 000241272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147062
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: -804.883801215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9794 -1.7158 2.1952 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0793 -88.8259 -104.0099 -7.2289 11.8400 7.8989

JOB |

Energies

Energy Value Units
SCF Done: -804.883764519 Eh
Zero-point correction 0.263353 Eh
Thermal correction to Energy 0.281445 Eh
Thermal correction to Enthalpy 0.282389 Eh
Thermal correction to Gibbs Free Energy 0.212475 Eh
Sum of electronic and zero-point Energies -804.620411 Eh
Sum of electronic and thermal Energies -804.602320 Eh
Sum of electronic and thermal Enthalpies -804.601376 Eh
Sum of electronic and thermal Free Energies -804.671290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1832 1.5448 -2.2214 2.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1671 -86.9920 -104.3728 4.7155 -12.5266 6.0850

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