GENERAL INFO

Title: 000110700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88902
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: -500.879511354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5448 2.5087 1.0136 3.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7909 -78.1994 -64.9551 -6.5934 -1.9459 2.1657

JOB |

Energies

Energy Value Units
SCF Done: -500.879518695 Eh
Zero-point correction 0.194436 Eh
Thermal correction to Energy 0.206487 Eh
Thermal correction to Enthalpy 0.207431 Eh
Thermal correction to Gibbs Free Energy 0.154471 Eh
Sum of electronic and zero-point Energies -500.685083 Eh
Sum of electronic and thermal Energies -500.673032 Eh
Sum of electronic and thermal Enthalpies -500.672087 Eh
Sum of electronic and thermal Free Energies -500.725047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 -2.4432 -1.2206 3.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2441 -78.9205 -64.5584 5.7703 2.4483 0.8414

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