GENERAL INFO

Title: 000079990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.169559208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -0.1969 0.0261 0.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0583 -67.9223 -75.6316 -1.8111 0.7984 2.7744

JOB |

Energies

Energy Value Units
SCF Done: -539.169582107 Eh
Zero-point correction 0.216031 Eh
Thermal correction to Energy 0.229222 Eh
Thermal correction to Enthalpy 0.230166 Eh
Thermal correction to Gibbs Free Energy 0.175599 Eh
Sum of electronic and zero-point Energies -538.953551 Eh
Sum of electronic and thermal Energies -538.940360 Eh
Sum of electronic and thermal Enthalpies -538.939416 Eh
Sum of electronic and thermal Free Energies -538.993983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 0.2023 -0.0135 0.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9396 -68.4224 -75.2622 1.6474 -0.6697 3.2227

Report data Creative Commons License
This HTML file Creative Commons License