GENERAL INFO

Title: 000239899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153614
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: -651.466987908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 -1.5486 0.0176 1.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5560 -74.6567 -89.9792 -0.3072 -12.8796 -0.1992

JOB |

Energies

Energy Value Units
SCF Done: -651.466937835 Eh
Zero-point correction 0.218761 Eh
Thermal correction to Energy 0.230867 Eh
Thermal correction to Enthalpy 0.231811 Eh
Thermal correction to Gibbs Free Energy 0.178642 Eh
Sum of electronic and zero-point Energies -651.248177 Eh
Sum of electronic and thermal Energies -651.236071 Eh
Sum of electronic and thermal Enthalpies -651.235127 Eh
Sum of electronic and thermal Free Energies -651.288295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 1.5460 -0.0881 1.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4407 -74.9868 -83.0485 1.0299 16.9022 -0.6541

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