GENERAL INFO

Title: 000097448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -729.468381853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0268 0.9107 -0.6976 1.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6335 -108.9213 -100.3514 -11.4144 0.3717 -4.5965

JOB |

Energies

Energy Value Units
SCF Done: -729.468407684 Eh
Zero-point correction 0.244947 Eh
Thermal correction to Energy 0.260784 Eh
Thermal correction to Enthalpy 0.261728 Eh
Thermal correction to Gibbs Free Energy 0.199605 Eh
Sum of electronic and zero-point Energies -729.223461 Eh
Sum of electronic and thermal Energies -729.207624 Eh
Sum of electronic and thermal Enthalpies -729.206679 Eh
Sum of electronic and thermal Free Energies -729.268803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0495 -0.8201 0.8010 1.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7161 -110.8827 -99.3714 9.8376 -2.3916 -3.5465

Report data Creative Commons License
This HTML file Creative Commons License