GENERAL INFO

Title: 000123382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91394
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: -580.391147518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2523 -0.4006 0.0003 0.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8937 -88.2273 -88.0700 0.9748 -0.0027 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -580.391142574 Eh
Zero-point correction 0.260567 Eh
Thermal correction to Energy 0.273515 Eh
Thermal correction to Enthalpy 0.274460 Eh
Thermal correction to Gibbs Free Energy 0.220325 Eh
Sum of electronic and zero-point Energies -580.130575 Eh
Sum of electronic and thermal Energies -580.117627 Eh
Sum of electronic and thermal Enthalpies -580.116683 Eh
Sum of electronic and thermal Free Energies -580.170817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2263 0.4156 0.0005 0.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0266 -88.1590 -88.0705 1.4224 0.0042 -0.0163

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