GENERAL INFO

Title: 000201928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16
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: -732.646941442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4089 0.6770 0.0042 0.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1847 -98.5954 -115.5560 3.8955 0.1464 0.1880

JOB |

Energies

Energy Value Units
SCF Done: -732.646945386 Eh
Zero-point correction 0.287978 Eh
Thermal correction to Energy 0.301277 Eh
Thermal correction to Enthalpy 0.302222 Eh
Thermal correction to Gibbs Free Energy 0.248351 Eh
Sum of electronic and zero-point Energies -732.358968 Eh
Sum of electronic and thermal Energies -732.345668 Eh
Sum of electronic and thermal Enthalpies -732.344724 Eh
Sum of electronic and thermal Free Energies -732.398595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3839 0.6913 0.0005 0.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9453 -98.8894 -115.5583 -3.8406 -0.0009 0.0013

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