GENERAL INFO

Title: 000250629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12
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: -578.004885733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.9213 0.0001 1.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2202 -72.7170 -94.9177 1.1921 0.0000 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -578.004884945 Eh
Zero-point correction 0.217511 Eh
Thermal correction to Energy 0.229187 Eh
Thermal correction to Enthalpy 0.230131 Eh
Thermal correction to Gibbs Free Energy 0.179995 Eh
Sum of electronic and zero-point Energies -577.787373 Eh
Sum of electronic and thermal Energies -577.775698 Eh
Sum of electronic and thermal Enthalpies -577.774754 Eh
Sum of electronic and thermal Free Energies -577.824890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 0.9022 0.0001 1.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1683 -72.8971 -94.9176 1.2595 -0.0001 0.0005

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