GENERAL INFO

Title: 000149404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84130
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: -691.366594011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6461 0.4266 -0.4912 1.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2432 -90.8084 -86.1938 1.9754 0.5118 -5.7577

JOB |

Energies

Energy Value Units
SCF Done: -691.366582721 Eh
Zero-point correction 0.241076 Eh
Thermal correction to Energy 0.255240 Eh
Thermal correction to Enthalpy 0.256184 Eh
Thermal correction to Gibbs Free Energy 0.196887 Eh
Sum of electronic and zero-point Energies -691.125506 Eh
Sum of electronic and thermal Energies -691.111343 Eh
Sum of electronic and thermal Enthalpies -691.110399 Eh
Sum of electronic and thermal Free Energies -691.169695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6826 -0.5453 0.0690 1.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6710 -82.2927 -94.6272 -0.8720 -1.6794 -0.4846

Report data Creative Commons License
This HTML file Creative Commons License