GENERAL INFO

Title: 000272080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
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: -615.271747200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -0.2716 1.8625 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3084 -78.1695 -86.1414 4.6768 -6.0732 0.6960

JOB |

Energies

Energy Value Units
SCF Done: -615.271796266 Eh
Zero-point correction 0.230005 Eh
Thermal correction to Energy 0.241285 Eh
Thermal correction to Enthalpy 0.242229 Eh
Thermal correction to Gibbs Free Energy 0.191961 Eh
Sum of electronic and zero-point Energies -615.041791 Eh
Sum of electronic and thermal Energies -615.030512 Eh
Sum of electronic and thermal Enthalpies -615.029567 Eh
Sum of electronic and thermal Free Energies -615.079836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3203 -0.5065 -1.7286 2.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5286 -77.5264 -85.1111 -5.4288 -5.1119 -1.3713

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