GENERAL INFO

Title: 000136360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 2
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: -461.899333836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8917 -3.5366 2.1588 4.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5095 -63.5160 -58.2039 2.2193 1.8473 2.9670

JOB |

Energies

Energy Value Units
SCF Done: -461.899294896 Eh
Zero-point correction 0.183050 Eh
Thermal correction to Energy 0.193380 Eh
Thermal correction to Enthalpy 0.194324 Eh
Thermal correction to Gibbs Free Energy 0.147679 Eh
Sum of electronic and zero-point Energies -461.716244 Eh
Sum of electronic and thermal Energies -461.705915 Eh
Sum of electronic and thermal Enthalpies -461.704971 Eh
Sum of electronic and thermal Free Energies -461.751616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1266 -3.5502 1.9038 4.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4967 -64.3449 -57.6885 2.3244 2.0352 2.4441

Report data Creative Commons License
This HTML file Creative Commons License