GENERAL INFO

Title: 000270346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14
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: -617.263671102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0527 0.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9677 -84.7984 -95.9423 -0.8600 0.0003 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -617.263696217 Eh
Zero-point correction 0.247909 Eh
Thermal correction to Energy 0.259532 Eh
Thermal correction to Enthalpy 0.260476 Eh
Thermal correction to Gibbs Free Energy 0.209877 Eh
Sum of electronic and zero-point Energies -617.015787 Eh
Sum of electronic and thermal Energies -617.004164 Eh
Sum of electronic and thermal Enthalpies -617.003220 Eh
Sum of electronic and thermal Free Energies -617.053819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0528 0.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8656 -84.9004 -95.9468 1.0732 -0.0003 0.0005

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