GENERAL INFO

Title: 000146745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78461
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: -617.275774278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 -0.0126 -0.0003 0.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2016 -80.1277 -101.0104 0.4023 -0.0002 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -617.275771549 Eh
Zero-point correction 0.246821 Eh
Thermal correction to Energy 0.258529 Eh
Thermal correction to Enthalpy 0.259473 Eh
Thermal correction to Gibbs Free Energy 0.209898 Eh
Sum of electronic and zero-point Energies -617.028951 Eh
Sum of electronic and thermal Energies -617.017243 Eh
Sum of electronic and thermal Enthalpies -617.016299 Eh
Sum of electronic and thermal Free Energies -617.065874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3395 -0.0256 0.0003 0.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1813 -80.1636 -101.0104 -0.5222 -0.0002 0.0011

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