GENERAL INFO

Title: 000156273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -464.272908667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3559 -0.3955 -0.2065 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5672 -67.4510 -61.2119 2.6519 -0.8063 -1.5246

JOB |

Energies

Energy Value Units
SCF Done: -464.272949068 Eh
Zero-point correction 0.228532 Eh
Thermal correction to Energy 0.240374 Eh
Thermal correction to Enthalpy 0.241318 Eh
Thermal correction to Gibbs Free Energy 0.189457 Eh
Sum of electronic and zero-point Energies -464.044417 Eh
Sum of electronic and thermal Energies -464.032575 Eh
Sum of electronic and thermal Enthalpies -464.031631 Eh
Sum of electronic and thermal Free Energies -464.083492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3599 0.3837 0.2035 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3222 -67.7622 -61.0333 -2.2971 0.7651 -0.9829

Report data Creative Commons License
This HTML file Creative Commons License