GENERAL INFO

Title: 000288170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.740953677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0758 0.6490 -0.3659 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0241 -63.7865 -60.8063 2.3791 -1.1707 0.6130

JOB |

Energies

Energy Value Units
SCF Done: -462.740958789 Eh
Zero-point correction 0.193874 Eh
Thermal correction to Energy 0.201659 Eh
Thermal correction to Enthalpy 0.202603 Eh
Thermal correction to Gibbs Free Energy 0.161205 Eh
Sum of electronic and zero-point Energies -462.547085 Eh
Sum of electronic and thermal Energies -462.539300 Eh
Sum of electronic and thermal Enthalpies -462.538356 Eh
Sum of electronic and thermal Free Energies -462.579754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1034 0.5921 0.2979 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8455 -63.6250 -60.7194 -1.9589 -0.6184 -0.4725

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