GENERAL INFO

Title: 000076582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48680
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: -461.668487346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7838 0.8568 0.0783 1.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5662 -59.5404 -68.7781 -1.9768 -1.5531 1.3159

JOB |

Energies

Energy Value Units
SCF Done: -461.668500703 Eh
Zero-point correction 0.170295 Eh
Thermal correction to Energy 0.179510 Eh
Thermal correction to Enthalpy 0.180455 Eh
Thermal correction to Gibbs Free Energy 0.135621 Eh
Sum of electronic and zero-point Energies -461.498206 Eh
Sum of electronic and thermal Energies -461.488990 Eh
Sum of electronic and thermal Enthalpies -461.488046 Eh
Sum of electronic and thermal Free Energies -461.532879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7692 0.8693 0.0867 1.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8673 -59.3138 -68.9296 2.2018 -1.2364 0.4817

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