GENERAL INFO

Title: 000140152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73917
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: -500.911361582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5516 -2.3685 -0.0479 3.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8277 -65.7154 -75.0519 -11.3595 -0.3016 0.7661

JOB |

Energies

Energy Value Units
SCF Done: -500.911372602 Eh
Zero-point correction 0.195152 Eh
Thermal correction to Energy 0.207202 Eh
Thermal correction to Enthalpy 0.208146 Eh
Thermal correction to Gibbs Free Energy 0.155944 Eh
Sum of electronic and zero-point Energies -500.716221 Eh
Sum of electronic and thermal Energies -500.704171 Eh
Sum of electronic and thermal Enthalpies -500.703226 Eh
Sum of electronic and thermal Free Energies -500.755428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4954 -2.4282 0.0066 3.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8535 -66.0487 -75.0913 11.1567 -0.0226 0.0121

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