GENERAL INFO

Title: 000155500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.324276188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6531 -1.9422 1.1715 2.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6640 -88.4487 -98.0948 -2.2833 0.5704 -0.9273

JOB |

Energies

Energy Value Units
SCF Done: -691.324284589 Eh
Zero-point correction 0.236680 Eh
Thermal correction to Energy 0.252047 Eh
Thermal correction to Enthalpy 0.252991 Eh
Thermal correction to Gibbs Free Energy 0.194212 Eh
Sum of electronic and zero-point Energies -691.087605 Eh
Sum of electronic and thermal Energies -691.072238 Eh
Sum of electronic and thermal Enthalpies -691.071293 Eh
Sum of electronic and thermal Free Energies -691.130073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5992 2.1058 0.8814 2.3601

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7576 -88.2860 -98.1543 -2.3250 0.4350 -0.6015

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