GENERAL INFO

Title: 000007713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4167
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: -691.401897442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 -0.0054 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6591 -84.8851 -100.9213 -2.7100 -0.0184 0.1249

JOB |

Energies

Energy Value Units
SCF Done: -691.401901707 Eh
Zero-point correction 0.241973 Eh
Thermal correction to Energy 0.256025 Eh
Thermal correction to Enthalpy 0.256969 Eh
Thermal correction to Gibbs Free Energy 0.198790 Eh
Sum of electronic and zero-point Energies -691.159929 Eh
Sum of electronic and thermal Energies -691.145877 Eh
Sum of electronic and thermal Enthalpies -691.144933 Eh
Sum of electronic and thermal Free Energies -691.203112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0000 0.0054 0.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6700 -84.8731 -100.9228 2.7125 0.0006 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License