GENERAL INFO

Title: 000296880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O2
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: -767.557856081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5069 3.0811 -0.0094 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1376 -98.0919 -109.0688 -5.5411 0.0176 -0.0189

JOB |

Energies

Energy Value Units
SCF Done: -767.557847063 Eh
Zero-point correction 0.253381 Eh
Thermal correction to Energy 0.268583 Eh
Thermal correction to Enthalpy 0.269527 Eh
Thermal correction to Gibbs Free Energy 0.209992 Eh
Sum of electronic and zero-point Energies -767.304466 Eh
Sum of electronic and thermal Energies -767.289264 Eh
Sum of electronic and thermal Enthalpies -767.288320 Eh
Sum of electronic and thermal Free Energies -767.347855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3916 3.1712 0.0003 3.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9158 -98.8748 -109.0683 5.3900 0.0031 -0.0046

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