GENERAL INFO

Title: 000143586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -428.141372615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1031 0.0350 0.0000 0.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9034 -67.0312 -67.4667 0.4361 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -428.141407365 Eh
Zero-point correction 0.244649 Eh
Thermal correction to Energy 0.252027 Eh
Thermal correction to Enthalpy 0.252971 Eh
Thermal correction to Gibbs Free Energy 0.213350 Eh
Sum of electronic and zero-point Energies -427.896758 Eh
Sum of electronic and thermal Energies -427.889381 Eh
Sum of electronic and thermal Enthalpies -427.888437 Eh
Sum of electronic and thermal Free Energies -427.928057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 0.0325 0.0000 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9258 -67.0107 -67.4663 -0.4154 0.0000 0.0000

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