GENERAL INFO

Title: 000265128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.505257320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8984 1.3189 0.3180 1.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0901 -78.6553 -90.6069 3.7703 4.2578 0.9815

JOB |

Energies

Energy Value Units
SCF Done: -689.505300316 Eh
Zero-point correction 0.226259 Eh
Thermal correction to Energy 0.240542 Eh
Thermal correction to Enthalpy 0.241487 Eh
Thermal correction to Gibbs Free Energy 0.183473 Eh
Sum of electronic and zero-point Energies -689.279041 Eh
Sum of electronic and thermal Energies -689.264758 Eh
Sum of electronic and thermal Enthalpies -689.263814 Eh
Sum of electronic and thermal Free Energies -689.321828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0809 1.1784 0.3015 1.6272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3756 -79.1950 -90.7921 2.0008 3.8330 0.2826

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