GENERAL INFO

Title: 000078913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1
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: -347.487969358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3800 0.1355 -1.0314 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0423 -44.2667 -48.2484 -1.1890 -3.0990 0.2498

JOB |

Energies

Energy Value Units
SCF Done: -347.487970103 Eh
Zero-point correction 0.151458 Eh
Thermal correction to Energy 0.159409 Eh
Thermal correction to Enthalpy 0.160354 Eh
Thermal correction to Gibbs Free Energy 0.119012 Eh
Sum of electronic and zero-point Energies -347.336512 Eh
Sum of electronic and thermal Energies -347.328561 Eh
Sum of electronic and thermal Enthalpies -347.327617 Eh
Sum of electronic and thermal Free Energies -347.368958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3661 -0.0907 1.0803 3.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2293 -44.2947 -48.3701 1.2761 3.3205 0.1920

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