GENERAL INFO

Title: 000016933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12069
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: -731.460044712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2565 -0.3376 0.0001 0.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2029 -94.5986 -119.1949 1.6508 -0.0007 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -731.460054032 Eh
Zero-point correction 0.264901 Eh
Thermal correction to Energy 0.278822 Eh
Thermal correction to Enthalpy 0.279766 Eh
Thermal correction to Gibbs Free Energy 0.224613 Eh
Sum of electronic and zero-point Energies -731.195153 Eh
Sum of electronic and thermal Energies -731.181232 Eh
Sum of electronic and thermal Enthalpies -731.180288 Eh
Sum of electronic and thermal Free Energies -731.235441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.3325 0.0001 0.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1657 -94.6757 -119.1944 1.6011 0.0007 0.0009

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