GENERAL INFO

Title: 000297286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.472412015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3203 4.2427 2.1770 5.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6980 -83.2088 -77.7157 9.7910 4.1019 -2.1958

JOB |

Energies

Energy Value Units
SCF Done: -651.472381498 Eh
Zero-point correction 0.220184 Eh
Thermal correction to Energy 0.233079 Eh
Thermal correction to Enthalpy 0.234024 Eh
Thermal correction to Gibbs Free Energy 0.180356 Eh
Sum of electronic and zero-point Energies -651.252198 Eh
Sum of electronic and thermal Energies -651.239302 Eh
Sum of electronic and thermal Enthalpies -651.238358 Eh
Sum of electronic and thermal Free Energies -651.292025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2069 -3.3821 3.4367 5.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2019 -82.1709 -80.1317 7.8259 -7.1268 4.0809

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