GENERAL INFO

Title: 000075642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -500.909395483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2177 1.1097 0.0191 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1110 -66.3510 -75.2518 -1.3939 0.0027 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -500.909415801 Eh
Zero-point correction 0.196644 Eh
Thermal correction to Energy 0.206437 Eh
Thermal correction to Enthalpy 0.207381 Eh
Thermal correction to Gibbs Free Energy 0.162319 Eh
Sum of electronic and zero-point Energies -500.712771 Eh
Sum of electronic and thermal Energies -500.702979 Eh
Sum of electronic and thermal Enthalpies -500.702035 Eh
Sum of electronic and thermal Free Energies -500.747097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1975 1.1314 0.0186 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4556 -66.2478 -75.2520 -1.3754 -0.0001 -0.0232

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