GENERAL INFO

Title: 000112040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88237
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: -461.599438367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 1.7084 -1.3064 2.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8254 -59.4324 -68.3820 -6.5311 4.4326 5.5540

JOB |

Energies

Energy Value Units
SCF Done: -461.599420183 Eh
Zero-point correction 0.167759 Eh
Thermal correction to Energy 0.177667 Eh
Thermal correction to Enthalpy 0.178612 Eh
Thermal correction to Gibbs Free Energy 0.131730 Eh
Sum of electronic and zero-point Energies -461.431661 Eh
Sum of electronic and thermal Energies -461.421753 Eh
Sum of electronic and thermal Enthalpies -461.420809 Eh
Sum of electronic and thermal Free Energies -461.467690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 1.2332 1.7168 2.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6554 -57.1435 -69.8357 4.9647 6.5848 -1.7315

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