GENERAL INFO

Title: 000099812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -692.382071947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9655 2.4281 2.4753 3.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0162 -96.6746 -103.3027 9.8937 1.9080 -3.1630

JOB |

Energies

Energy Value Units
SCF Done: -692.382097204 Eh
Zero-point correction 0.248471 Eh
Thermal correction to Energy 0.263062 Eh
Thermal correction to Enthalpy 0.264006 Eh
Thermal correction to Gibbs Free Energy 0.205292 Eh
Sum of electronic and zero-point Energies -692.133626 Eh
Sum of electronic and thermal Energies -692.119035 Eh
Sum of electronic and thermal Enthalpies -692.118091 Eh
Sum of electronic and thermal Free Energies -692.176805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 -3.3258 0.7869 3.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1833 -100.7068 -98.8754 9.8867 3.0282 3.8086

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