GENERAL INFO

Title: 000262704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O2
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: -422.604372503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3903 3.4929 1.2900 3.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8631 -58.1168 -53.2585 -5.0279 -0.3845 3.2686

JOB |

Energies

Energy Value Units
SCF Done: -422.604419245 Eh
Zero-point correction 0.154628 Eh
Thermal correction to Energy 0.163639 Eh
Thermal correction to Enthalpy 0.164584 Eh
Thermal correction to Gibbs Free Energy 0.121046 Eh
Sum of electronic and zero-point Energies -422.449791 Eh
Sum of electronic and thermal Energies -422.440780 Eh
Sum of electronic and thermal Enthalpies -422.439836 Eh
Sum of electronic and thermal Free Energies -422.483373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0507 -3.4383 -1.4814 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9358 -59.7568 -52.9355 3.8243 0.9953 2.8175

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