GENERAL INFO

Title: 000121710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92315
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: -347.497053728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9548 0.5030 -0.4124 4.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0933 -44.6359 -47.8706 -2.3928 0.3794 -0.7343

JOB |

Energies

Energy Value Units
SCF Done: -347.497054738 Eh
Zero-point correction 0.150854 Eh
Thermal correction to Energy 0.159154 Eh
Thermal correction to Enthalpy 0.160099 Eh
Thermal correction to Gibbs Free Energy 0.118061 Eh
Sum of electronic and zero-point Energies -347.346201 Eh
Sum of electronic and thermal Energies -347.337900 Eh
Sum of electronic and thermal Enthalpies -347.336956 Eh
Sum of electronic and thermal Free Energies -347.378994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9444 0.4369 0.5799 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8040 -44.6010 -47.9197 2.3840 0.8514 0.6503

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