GENERAL INFO

Title: 000248153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O3
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: -538.265853981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1195 0.8519 2.1174 2.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6089 -67.1161 -70.8194 0.5758 0.0270 -1.8337

JOB |

Energies

Energy Value Units
SCF Done: -538.265785032 Eh
Zero-point correction 0.212272 Eh
Thermal correction to Energy 0.223209 Eh
Thermal correction to Enthalpy 0.224153 Eh
Thermal correction to Gibbs Free Energy 0.175605 Eh
Sum of electronic and zero-point Energies -538.053514 Eh
Sum of electronic and thermal Energies -538.042576 Eh
Sum of electronic and thermal Enthalpies -538.041632 Eh
Sum of electronic and thermal Free Energies -538.090180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1595 -0.1997 -2.2536 2.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5510 -66.3993 -71.5434 -0.6414 0.1555 -0.5237

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