GENERAL INFO

Title: 000052404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33940
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: -691.420615206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4539 3.6113 0.0790 3.8938

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2835 -89.4043 -97.5884 11.6192 0.5630 3.3211

JOB |

Energies

Energy Value Units
SCF Done: -691.420553478 Eh
Zero-point correction 0.240385 Eh
Thermal correction to Energy 0.255018 Eh
Thermal correction to Enthalpy 0.255962 Eh
Thermal correction to Gibbs Free Energy 0.196856 Eh
Sum of electronic and zero-point Energies -691.180168 Eh
Sum of electronic and thermal Energies -691.165536 Eh
Sum of electronic and thermal Enthalpies -691.164592 Eh
Sum of electronic and thermal Free Energies -691.223697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5747 3.5286 0.4795 3.8937

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0698 -89.0316 -98.0239 -10.6507 -2.1580 -0.9893

Report data Creative Commons License
This HTML file Creative Commons License