GENERAL INFO

Title: 000138046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18
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: -505.441221127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -1.2530 0.0883 1.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3089 -85.8785 -75.2754 0.0043 -0.0002 0.5062

JOB |

Energies

Energy Value Units
SCF Done: -505.441187609 Eh
Zero-point correction 0.274774 Eh
Thermal correction to Energy 0.286078 Eh
Thermal correction to Enthalpy 0.287022 Eh
Thermal correction to Gibbs Free Energy 0.238938 Eh
Sum of electronic and zero-point Energies -505.166413 Eh
Sum of electronic and thermal Energies -505.155110 Eh
Sum of electronic and thermal Enthalpies -505.154166 Eh
Sum of electronic and thermal Free Energies -505.202250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2448 -0.1690 1.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3089 -86.1053 -75.3905 0.0002 0.0000 1.2258

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