GENERAL INFO

Title: 000233406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O
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: -347.458272920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6637 -0.7124 -1.6865 1.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8934 -46.3325 -53.1498 0.0834 0.7542 1.0202

JOB |

Energies

Energy Value Units
SCF Done: -347.458246923 Eh
Zero-point correction 0.149784 Eh
Thermal correction to Energy 0.158108 Eh
Thermal correction to Enthalpy 0.159052 Eh
Thermal correction to Gibbs Free Energy 0.116786 Eh
Sum of electronic and zero-point Energies -347.308463 Eh
Sum of electronic and thermal Energies -347.300139 Eh
Sum of electronic and thermal Enthalpies -347.299195 Eh
Sum of electronic and thermal Free Energies -347.341461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6606 -1.5686 0.9463 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0491 -47.6022 -51.8339 -0.4045 0.2802 2.9018

Report data Creative Commons License
This HTML file Creative Commons License