GENERAL INFO

Title: 000076862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -882.726182886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6471 2.2817 0.0000 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3660 -113.7105 -132.5202 -14.2779 0.0012 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -882.726181669 Eh
Zero-point correction 0.279776 Eh
Thermal correction to Energy 0.295314 Eh
Thermal correction to Enthalpy 0.296259 Eh
Thermal correction to Gibbs Free Energy 0.237376 Eh
Sum of electronic and zero-point Energies -882.446406 Eh
Sum of electronic and thermal Energies -882.430867 Eh
Sum of electronic and thermal Enthalpies -882.429923 Eh
Sum of electronic and thermal Free Energies -882.488805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6625 -2.2637 0.0000 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2079 -113.4524 -132.5202 -14.0306 -0.0011 -0.0021

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