GENERAL INFO

Title: 000010176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.516322099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5928 -0.9128 -0.0001 1.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8717 -99.1224 -123.2589 3.0184 0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -769.516325783 Eh
Zero-point correction 0.271917 Eh
Thermal correction to Energy 0.285804 Eh
Thermal correction to Enthalpy 0.286748 Eh
Thermal correction to Gibbs Free Energy 0.231497 Eh
Sum of electronic and zero-point Energies -769.244409 Eh
Sum of electronic and thermal Energies -769.230522 Eh
Sum of electronic and thermal Enthalpies -769.229577 Eh
Sum of electronic and thermal Free Energies -769.284829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6074 0.9032 0.0001 1.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8014 -99.2618 -123.2590 -2.9789 -0.0010 -0.0003

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