GENERAL INFO

Title: 000164687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -690.218899349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0817 -1.4586 0.2039 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9124 -78.7509 -103.0393 8.9225 3.0614 -6.8343

JOB |

Energies

Energy Value Units
SCF Done: -690.218879827 Eh
Zero-point correction 0.219617 Eh
Thermal correction to Energy 0.232602 Eh
Thermal correction to Enthalpy 0.233547 Eh
Thermal correction to Gibbs Free Energy 0.180483 Eh
Sum of electronic and zero-point Energies -689.999263 Eh
Sum of electronic and thermal Energies -689.986277 Eh
Sum of electronic and thermal Enthalpies -689.985333 Eh
Sum of electronic and thermal Free Energies -690.038397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1085 -1.4439 0.1588 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8999 -78.8398 -103.3719 8.5266 3.3523 -6.1589

Report data Creative Commons License
This HTML file Creative Commons License