GENERAL INFO

Title: 000179681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 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: -960.022350858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 -1.8722 -0.0001 1.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9999 -112.2617 -148.7589 11.5322 0.0016 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -960.022379339 Eh
Zero-point correction 0.315043 Eh
Thermal correction to Energy 0.332853 Eh
Thermal correction to Enthalpy 0.333797 Eh
Thermal correction to Gibbs Free Energy 0.269489 Eh
Sum of electronic and zero-point Energies -959.707336 Eh
Sum of electronic and thermal Energies -959.689527 Eh
Sum of electronic and thermal Enthalpies -959.688582 Eh
Sum of electronic and thermal Free Energies -959.752890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5121 -1.8572 0.0001 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3800 -113.2120 -148.7603 -11.4931 0.0016 -0.0022

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