GENERAL INFO

Title: 000023503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.392758887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5290 0.0001 -0.0326 0.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3063 -87.9176 -88.5336 0.0007 -0.7688 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -580.392759028 Eh
Zero-point correction 0.260541 Eh
Thermal correction to Energy 0.273445 Eh
Thermal correction to Enthalpy 0.274389 Eh
Thermal correction to Gibbs Free Energy 0.220500 Eh
Sum of electronic and zero-point Energies -580.132218 Eh
Sum of electronic and thermal Energies -580.119314 Eh
Sum of electronic and thermal Enthalpies -580.118370 Eh
Sum of electronic and thermal Free Energies -580.172259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -0.0001 0.0353 0.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4855 -87.9176 -88.5247 -0.0012 0.8221 -0.0068

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