GENERAL INFO

Title: 000228885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16
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: -846.763356227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5215 1.2182 -0.0053 1.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8343 -113.0700 -128.3841 -1.9288 -2.9318 2.5193

JOB |

Energies

Energy Value Units
SCF Done: -846.763410757 Eh
Zero-point correction 0.302761 Eh
Thermal correction to Energy 0.319536 Eh
Thermal correction to Enthalpy 0.320480 Eh
Thermal correction to Gibbs Free Energy 0.257474 Eh
Sum of electronic and zero-point Energies -846.460650 Eh
Sum of electronic and thermal Energies -846.443875 Eh
Sum of electronic and thermal Enthalpies -846.442931 Eh
Sum of electronic and thermal Free Energies -846.505937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7257 0.9027 -0.0758 1.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3459 -111.9320 -129.0127 -1.8125 -1.8111 0.7777

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