GENERAL INFO

Title: 000283637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178178
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: -347.435106655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0797 -2.8475 0.1391 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3427 -52.4841 -47.5694 -6.4537 0.3073 0.3142

JOB |

Energies

Energy Value Units
SCF Done: -347.435104621 Eh
Zero-point correction 0.148026 Eh
Thermal correction to Energy 0.158211 Eh
Thermal correction to Enthalpy 0.159156 Eh
Thermal correction to Gibbs Free Energy 0.110228 Eh
Sum of electronic and zero-point Energies -347.287079 Eh
Sum of electronic and thermal Energies -347.276893 Eh
Sum of electronic and thermal Enthalpies -347.275949 Eh
Sum of electronic and thermal Free Energies -347.324877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0921 -2.8374 -0.0085 4.1967

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3186 -52.9442 -47.5511 -6.7444 -0.0205 -0.0084

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