GENERAL INFO

Title: 000114535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.632932821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6882 -3.8972 0.5246 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5960 -57.8051 -50.8284 4.7110 -0.8369 -0.2259

JOB |

Energies

Energy Value Units
SCF Done: -422.632941096 Eh
Zero-point correction 0.155292 Eh
Thermal correction to Energy 0.164476 Eh
Thermal correction to Enthalpy 0.165420 Eh
Thermal correction to Gibbs Free Energy 0.120706 Eh
Sum of electronic and zero-point Energies -422.477649 Eh
Sum of electronic and thermal Energies -422.468465 Eh
Sum of electronic and thermal Enthalpies -422.467521 Eh
Sum of electronic and thermal Free Energies -422.512236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5905 -3.9771 0.5976 5.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1124 -58.3075 -50.8427 5.3528 -1.0593 -0.0589

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