GENERAL INFO

Title: 000256547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162648
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: -692.388445048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6166 -3.0340 0.4140 3.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7189 -94.9762 -106.6856 6.1646 -0.4307 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -692.388424208 Eh
Zero-point correction 0.247492 Eh
Thermal correction to Energy 0.260925 Eh
Thermal correction to Enthalpy 0.261869 Eh
Thermal correction to Gibbs Free Energy 0.206056 Eh
Sum of electronic and zero-point Energies -692.140932 Eh
Sum of electronic and thermal Energies -692.127500 Eh
Sum of electronic and thermal Enthalpies -692.126556 Eh
Sum of electronic and thermal Free Energies -692.182368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 3.0720 0.0796 3.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8412 -94.9583 -106.7366 6.2012 -0.2868 -0.0986

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