GENERAL INFO

Title: 000141811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -504.282828649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 -0.0060 0.0121 0.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7877 -73.7090 -80.0702 0.2227 2.5328 -0.3876

JOB |

Energies

Energy Value Units
SCF Done: -504.282840971 Eh
Zero-point correction 0.254200 Eh
Thermal correction to Energy 0.264311 Eh
Thermal correction to Enthalpy 0.265255 Eh
Thermal correction to Gibbs Free Energy 0.219178 Eh
Sum of electronic and zero-point Energies -504.028641 Eh
Sum of electronic and thermal Energies -504.018530 Eh
Sum of electronic and thermal Enthalpies -504.017586 Eh
Sum of electronic and thermal Free Energies -504.063663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7384 0.0031 -0.0255 0.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8503 -73.7044 -80.1719 -0.2117 2.4714 0.3367

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