GENERAL INFO

Title: 000095416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.690591469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9638 -3.2307 0.7918 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1800 -103.2197 -106.2839 7.2815 2.2654 -5.1264

JOB |

Energies

Energy Value Units
SCF Done: -842.690596344 Eh
Zero-point correction 0.255583 Eh
Thermal correction to Energy 0.272800 Eh
Thermal correction to Enthalpy 0.273744 Eh
Thermal correction to Gibbs Free Energy 0.207416 Eh
Sum of electronic and zero-point Energies -842.435013 Eh
Sum of electronic and thermal Energies -842.417796 Eh
Sum of electronic and thermal Enthalpies -842.416852 Eh
Sum of electronic and thermal Free Energies -842.483181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5415 3.3260 -0.7991 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1734 -107.4937 -106.3386 -3.2000 0.1772 -5.4952

Report data Creative Commons License
This HTML file Creative Commons License