GENERAL INFO

Title: 000043720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 1
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: -691.164260094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8156 0.8014 -0.6040 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1242 -89.0998 -103.3686 -7.2064 1.4479 4.4644

JOB |

Energies

Energy Value Units
SCF Done: -691.164265974 Eh
Zero-point correction 0.227922 Eh
Thermal correction to Energy 0.240655 Eh
Thermal correction to Enthalpy 0.241599 Eh
Thermal correction to Gibbs Free Energy 0.188781 Eh
Sum of electronic and zero-point Energies -690.936344 Eh
Sum of electronic and thermal Energies -690.923611 Eh
Sum of electronic and thermal Enthalpies -690.922667 Eh
Sum of electronic and thermal Free Energies -690.975485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8251 -0.7765 -0.6077 2.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3147 -88.7694 -103.4099 -7.1079 -1.5407 -4.3105

Report data Creative Commons License
This HTML file Creative Commons License