GENERAL INFO

Title: 000238340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.220696999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7880 -1.9884 2.1051 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7761 -82.3450 -78.3411 8.6422 -6.5037 1.7974

JOB |

Energies

Energy Value Units
SCF Done: -578.220663097 Eh
Zero-point correction 0.231855 Eh
Thermal correction to Energy 0.244248 Eh
Thermal correction to Enthalpy 0.245192 Eh
Thermal correction to Gibbs Free Energy 0.192556 Eh
Sum of electronic and zero-point Energies -577.988808 Eh
Sum of electronic and thermal Energies -577.976415 Eh
Sum of electronic and thermal Enthalpies -577.975471 Eh
Sum of electronic and thermal Free Energies -578.028107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7709 2.3631 1.7118 4.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2695 -83.1459 -77.7841 9.7288 4.7406 -1.0481

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