GENERAL INFO

Title: 000179365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110139
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: -500.928152498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8884 1.7330 0.0004 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1399 -66.6288 -74.7750 -1.7612 -0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -500.928155558 Eh
Zero-point correction 0.196313 Eh
Thermal correction to Energy 0.207011 Eh
Thermal correction to Enthalpy 0.207956 Eh
Thermal correction to Gibbs Free Energy 0.160312 Eh
Sum of electronic and zero-point Energies -500.731843 Eh
Sum of electronic and thermal Energies -500.721144 Eh
Sum of electronic and thermal Enthalpies -500.720200 Eh
Sum of electronic and thermal Free Energies -500.767844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8697 1.7425 0.0004 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2910 -66.8331 -74.7751 -1.6469 -0.0002 0.0002

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