GENERAL INFO

Title: 000155983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94723
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: -691.432268200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 1.1653 0.4820 1.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5919 -106.2117 -95.8939 -8.3315 -2.4928 3.0414

JOB |

Energies

Energy Value Units
SCF Done: -691.432269959 Eh
Zero-point correction 0.240934 Eh
Thermal correction to Energy 0.255369 Eh
Thermal correction to Enthalpy 0.256313 Eh
Thermal correction to Gibbs Free Energy 0.199335 Eh
Sum of electronic and zero-point Energies -691.191336 Eh
Sum of electronic and thermal Energies -691.176901 Eh
Sum of electronic and thermal Enthalpies -691.175957 Eh
Sum of electronic and thermal Free Energies -691.232934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 -1.1363 0.5434 1.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3791 -106.7692 -95.5431 -7.8143 3.3494 -2.5721

Report data Creative Commons License
This HTML file Creative Commons License