GENERAL INFO

Title: 000030834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -579.217855937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6144 0.6544 -0.0829 0.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7494 -78.3676 -93.8687 0.1751 0.2145 -2.2237

JOB |

Energies

Energy Value Units
SCF Done: -579.217859991 Eh
Zero-point correction 0.239261 Eh
Thermal correction to Energy 0.251925 Eh
Thermal correction to Enthalpy 0.252869 Eh
Thermal correction to Gibbs Free Energy 0.199534 Eh
Sum of electronic and zero-point Energies -578.978599 Eh
Sum of electronic and thermal Energies -578.965935 Eh
Sum of electronic and thermal Enthalpies -578.964991 Eh
Sum of electronic and thermal Free Energies -579.018326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6148 0.6532 -0.0891 0.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8233 -78.4828 -93.8180 0.2464 0.2019 -2.3913

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