GENERAL INFO

Title: 000018779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -731.462348493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3036 0.3824 -0.0001 0.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7720 -94.2802 -119.1511 1.4987 -0.0005 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -731.462341835 Eh
Zero-point correction 0.265142 Eh
Thermal correction to Energy 0.279082 Eh
Thermal correction to Enthalpy 0.280026 Eh
Thermal correction to Gibbs Free Energy 0.224814 Eh
Sum of electronic and zero-point Energies -731.197200 Eh
Sum of electronic and thermal Energies -731.183260 Eh
Sum of electronic and thermal Enthalpies -731.182316 Eh
Sum of electronic and thermal Free Energies -731.237528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3106 -0.3767 0.0001 0.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7485 -94.3561 -119.1513 -1.4423 0.0005 -0.0003

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