GENERAL INFO

Title: 000007703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.835876970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5077 -1.3771 -0.0738 1.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7766 -60.0890 -70.9556 -6.8212 -0.2814 0.5060

JOB |

Energies

Energy Value Units
SCF Done: -462.835884591 Eh
Zero-point correction 0.189936 Eh
Thermal correction to Energy 0.201064 Eh
Thermal correction to Enthalpy 0.202008 Eh
Thermal correction to Gibbs Free Energy 0.152899 Eh
Sum of electronic and zero-point Energies -462.645949 Eh
Sum of electronic and thermal Energies -462.634821 Eh
Sum of electronic and thermal Enthalpies -462.633876 Eh
Sum of electronic and thermal Free Energies -462.682985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5245 -1.3729 0.0040 1.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6195 -60.2931 -70.9791 6.7004 0.0101 -0.0003

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