GENERAL INFO

Title: 000041515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27340
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: -504.281468130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 -0.1479 -0.0593 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4309 -72.7726 -82.3423 0.8009 -0.8956 -1.5521

JOB |

Energies

Energy Value Units
SCF Done: -504.281457990 Eh
Zero-point correction 0.248776 Eh
Thermal correction to Energy 0.260521 Eh
Thermal correction to Enthalpy 0.261465 Eh
Thermal correction to Gibbs Free Energy 0.211874 Eh
Sum of electronic and zero-point Energies -504.032682 Eh
Sum of electronic and thermal Energies -504.020937 Eh
Sum of electronic and thermal Enthalpies -504.019993 Eh
Sum of electronic and thermal Free Energies -504.069584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0826 0.1515 -0.0622 0.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3622 -72.8134 -82.3753 0.7349 1.0319 1.3387

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