GENERAL INFO

Title: 000082662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52146
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: -540.166302530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2140 -0.1217 2.6457 2.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9580 -73.6872 -82.2130 -0.9582 -9.2831 -5.4708

JOB |

Energies

Energy Value Units
SCF Done: -540.166296970 Eh
Zero-point correction 0.226268 Eh
Thermal correction to Energy 0.237885 Eh
Thermal correction to Enthalpy 0.238830 Eh
Thermal correction to Gibbs Free Energy 0.188217 Eh
Sum of electronic and zero-point Energies -539.940029 Eh
Sum of electronic and thermal Energies -539.928412 Eh
Sum of electronic and thermal Enthalpies -539.927467 Eh
Sum of electronic and thermal Free Energies -539.978080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -0.0642 -2.6540 2.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4309 -73.8382 -82.6634 1.2776 -9.1601 4.9193

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