GENERAL INFO

Title: 000135442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -384.339379855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 0.5933 0.0271 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9867 -43.1648 -58.7575 4.5519 0.1371 0.5778

JOB |

Energies

Energy Value Units
SCF Done: -384.339388081 Eh
Zero-point correction 0.134646 Eh
Thermal correction to Energy 0.142692 Eh
Thermal correction to Enthalpy 0.143636 Eh
Thermal correction to Gibbs Free Energy 0.101938 Eh
Sum of electronic and zero-point Energies -384.204742 Eh
Sum of electronic and thermal Energies -384.196696 Eh
Sum of electronic and thermal Enthalpies -384.195752 Eh
Sum of electronic and thermal Free Energies -384.237450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7806 0.5531 0.0043 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6883 -43.3931 -58.7791 4.5889 -0.0016 0.0168

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