GENERAL INFO

Title: 000008333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8795
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: -690.244420789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3247 -0.3685 -1.1615 1.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9149 -87.3628 -89.4147 1.9328 -2.4408 -3.2906

JOB |

Energies

Energy Value Units
SCF Done: -690.244453121 Eh
Zero-point correction 0.219770 Eh
Thermal correction to Energy 0.233231 Eh
Thermal correction to Enthalpy 0.234175 Eh
Thermal correction to Gibbs Free Energy 0.177329 Eh
Sum of electronic and zero-point Energies -690.024683 Eh
Sum of electronic and thermal Energies -690.011223 Eh
Sum of electronic and thermal Enthalpies -690.010278 Eh
Sum of electronic and thermal Free Energies -690.067124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3196 -0.3593 -1.1660 1.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4259 -87.4617 -89.6914 1.8100 -2.5946 -2.8758

Report data Creative Commons License
This HTML file Creative Commons License