GENERAL INFO

Title: 000068266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -461.677347419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5234 1.4509 -1.0258 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8409 -58.2267 -66.9189 5.6885 -5.2791 1.0036

JOB |

Energies

Energy Value Units
SCF Done: -461.677327441 Eh
Zero-point correction 0.170584 Eh
Thermal correction to Energy 0.179440 Eh
Thermal correction to Enthalpy 0.180384 Eh
Thermal correction to Gibbs Free Energy 0.135993 Eh
Sum of electronic and zero-point Energies -461.506743 Eh
Sum of electronic and thermal Energies -461.497888 Eh
Sum of electronic and thermal Enthalpies -461.496944 Eh
Sum of electronic and thermal Free Energies -461.541334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6188 1.4602 0.7313 3.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4867 -58.0897 -65.9223 -5.6481 -3.9821 -0.9871

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