GENERAL INFO

Title: 000081490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.599699680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9266 -1.5064 -0.5833 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0015 -84.6525 -77.0292 -13.0745 5.9335 2.8686

JOB |

Energies

Energy Value Units
SCF Done: -652.599720829 Eh
Zero-point correction 0.240968 Eh
Thermal correction to Energy 0.256329 Eh
Thermal correction to Enthalpy 0.257273 Eh
Thermal correction to Gibbs Free Energy 0.198187 Eh
Sum of electronic and zero-point Energies -652.358752 Eh
Sum of electronic and thermal Energies -652.343392 Eh
Sum of electronic and thermal Enthalpies -652.342448 Eh
Sum of electronic and thermal Free Energies -652.401534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9945 1.3418 0.6378 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3982 -84.8491 -76.8967 13.7995 -4.1313 2.1696

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