GENERAL INFO

Title: 000136322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -767.544296493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0000 -0.0111 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0582 -106.0947 -109.4366 9.2527 -0.0050 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -767.544298138 Eh
Zero-point correction 0.252348 Eh
Thermal correction to Energy 0.268121 Eh
Thermal correction to Enthalpy 0.269065 Eh
Thermal correction to Gibbs Free Energy 0.205913 Eh
Sum of electronic and zero-point Energies -767.291950 Eh
Sum of electronic and thermal Energies -767.276177 Eh
Sum of electronic and thermal Enthalpies -767.275233 Eh
Sum of electronic and thermal Free Energies -767.338385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0000 0.0111 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9202 -106.2330 -109.4365 -8.9861 -0.0032 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License