GENERAL INFO

Title: 000269423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O5
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: -726.605667937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4194 1.5731 4.2702 4.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8839 -74.5036 -87.2743 -1.7744 1.5048 -3.3169

JOB |

Energies

Energy Value Units
SCF Done: -726.605640918 Eh
Zero-point correction 0.224260 Eh
Thermal correction to Energy 0.239173 Eh
Thermal correction to Enthalpy 0.240117 Eh
Thermal correction to Gibbs Free Energy 0.181374 Eh
Sum of electronic and zero-point Energies -726.381381 Eh
Sum of electronic and thermal Energies -726.366468 Eh
Sum of electronic and thermal Enthalpies -726.365523 Eh
Sum of electronic and thermal Free Energies -726.424267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1095 1.0129 4.1528 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1478 -78.8428 -87.8358 -3.2464 -2.5559 -0.7630

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