GENERAL INFO

Title: 000035701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.279608734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 0.2371 -0.0616 0.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5616 -82.4712 -101.2758 0.6112 1.1424 1.4076

JOB |

Energies

Energy Value Units
SCF Done: -617.279589163 Eh
Zero-point correction 0.247117 Eh
Thermal correction to Energy 0.259645 Eh
Thermal correction to Enthalpy 0.260589 Eh
Thermal correction to Gibbs Free Energy 0.208523 Eh
Sum of electronic and zero-point Energies -617.032472 Eh
Sum of electronic and thermal Energies -617.019945 Eh
Sum of electronic and thermal Enthalpies -617.019000 Eh
Sum of electronic and thermal Free Energies -617.071066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4316 -0.2225 0.0572 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6081 -82.5981 -101.2087 -0.4776 -1.1998 1.7876

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