GENERAL INFO

Title: 000250081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.192669167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0321 -2.1039 -1.0490 3.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3231 -69.0436 -71.1435 0.7546 0.2877 1.4630

JOB |

Energies

Energy Value Units
SCF Done: -539.192665061 Eh
Zero-point correction 0.216836 Eh
Thermal correction to Energy 0.229525 Eh
Thermal correction to Enthalpy 0.230469 Eh
Thermal correction to Gibbs Free Energy 0.177348 Eh
Sum of electronic and zero-point Energies -538.975830 Eh
Sum of electronic and thermal Energies -538.963140 Eh
Sum of electronic and thermal Enthalpies -538.962196 Eh
Sum of electronic and thermal Free Energies -539.015317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0903 2.0360 -1.0110 3.8363

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6228 -69.1807 -71.0308 0.6580 -0.2626 -1.5261

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