GENERAL INFO

Title: 000092098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109293
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: -461.581509093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6504 0.7787 1.3582 2.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5095 -65.2642 -58.2752 4.1292 0.8165 -0.4466

JOB |

Energies

Energy Value Units
SCF Done: -461.581502509 Eh
Zero-point correction 0.165628 Eh
Thermal correction to Energy 0.176328 Eh
Thermal correction to Enthalpy 0.177272 Eh
Thermal correction to Gibbs Free Energy 0.129300 Eh
Sum of electronic and zero-point Energies -461.415875 Eh
Sum of electronic and thermal Energies -461.405174 Eh
Sum of electronic and thermal Enthalpies -461.404230 Eh
Sum of electronic and thermal Free Energies -461.452202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6989 1.4708 -0.3534 2.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0864 -58.8408 -64.0418 1.7388 -3.8268 1.3972

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