GENERAL INFO

Title: 000220209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.423230666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 1.9930 -0.3655 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0844 -88.9107 -103.1190 13.9266 -1.9795 0.7208

JOB |

Energies

Energy Value Units
SCF Done: -692.423244225 Eh
Zero-point correction 0.250198 Eh
Thermal correction to Energy 0.264028 Eh
Thermal correction to Enthalpy 0.264972 Eh
Thermal correction to Gibbs Free Energy 0.209471 Eh
Sum of electronic and zero-point Energies -692.173046 Eh
Sum of electronic and thermal Energies -692.159216 Eh
Sum of electronic and thermal Enthalpies -692.158272 Eh
Sum of electronic and thermal Free Energies -692.213773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0035 -2.0436 0.3694 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1545 -89.3259 -103.1265 -13.9612 1.9363 0.7858

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