GENERAL INFO

Title: 000138800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.100289398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9552 -0.6574 -1.5252 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7796 -76.0491 -81.2016 2.4141 -2.1489 -6.5348

JOB |

Energies

Energy Value Units
SCF Done: -540.100213585 Eh
Zero-point correction 0.222519 Eh
Thermal correction to Energy 0.235241 Eh
Thermal correction to Enthalpy 0.236185 Eh
Thermal correction to Gibbs Free Energy 0.183025 Eh
Sum of electronic and zero-point Energies -539.877694 Eh
Sum of electronic and thermal Energies -539.864973 Eh
Sum of electronic and thermal Enthalpies -539.864028 Eh
Sum of electronic and thermal Free Energies -539.917188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9657 0.4148 1.6019 1.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1956 -74.2266 -83.0068 -2.9476 1.2559 -5.5208

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