GENERAL INFO

Title: 000111043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88682
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: -692.363028522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8292 -2.3962 -1.3551 3.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5518 -104.2319 -96.6874 -5.4594 -1.1881 -6.5242

JOB |

Energies

Energy Value Units
SCF Done: -692.363036490 Eh
Zero-point correction 0.247834 Eh
Thermal correction to Energy 0.262592 Eh
Thermal correction to Enthalpy 0.263537 Eh
Thermal correction to Gibbs Free Energy 0.202903 Eh
Sum of electronic and zero-point Energies -692.115202 Eh
Sum of electronic and thermal Energies -692.100444 Eh
Sum of electronic and thermal Enthalpies -692.099500 Eh
Sum of electronic and thermal Free Energies -692.160133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8677 -2.0093 -1.8232 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9223 -101.0815 -99.3315 -5.2887 -2.2638 -7.3274

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