GENERAL INFO

Title: 000013264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -616.267839727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5693 1.4951 -0.4083 1.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2915 -78.0529 -89.5045 8.1380 -2.2746 -2.0449

JOB |

Energies

Energy Value Units
SCF Done: -616.267813301 Eh
Zero-point correction 0.237310 Eh
Thermal correction to Energy 0.249637 Eh
Thermal correction to Enthalpy 0.250582 Eh
Thermal correction to Gibbs Free Energy 0.197513 Eh
Sum of electronic and zero-point Energies -616.030503 Eh
Sum of electronic and thermal Energies -616.018176 Eh
Sum of electronic and thermal Enthalpies -616.017232 Eh
Sum of electronic and thermal Free Energies -616.070300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5972 -1.4941 0.3705 1.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1085 -78.3911 -89.5634 -8.0784 2.1321 -1.7471

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