GENERAL INFO

Title: 000069727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49700
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: -540.160727987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7717 -1.4029 0.4227 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5261 -70.2281 -81.2943 -8.6169 2.1321 -2.0249

JOB |

Energies

Energy Value Units
SCF Done: -540.160725980 Eh
Zero-point correction 0.226715 Eh
Thermal correction to Energy 0.238208 Eh
Thermal correction to Enthalpy 0.239152 Eh
Thermal correction to Gibbs Free Energy 0.189077 Eh
Sum of electronic and zero-point Energies -539.934011 Eh
Sum of electronic and thermal Energies -539.922518 Eh
Sum of electronic and thermal Enthalpies -539.921574 Eh
Sum of electronic and thermal Free Energies -539.971649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7619 1.4087 0.4211 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5092 -70.3213 -81.3182 -8.7238 -2.1452 1.9611

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