GENERAL INFO

Title: 000140662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -543.360754050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0092 -0.0063 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8666 -85.6335 -85.6341 0.0002 0.0022 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -543.360725065 Eh
Zero-point correction 0.268294 Eh
Thermal correction to Energy 0.286099 Eh
Thermal correction to Enthalpy 0.287043 Eh
Thermal correction to Gibbs Free Energy 0.221150 Eh
Sum of electronic and zero-point Energies -543.092431 Eh
Sum of electronic and thermal Energies -543.074626 Eh
Sum of electronic and thermal Enthalpies -543.073682 Eh
Sum of electronic and thermal Free Energies -543.139575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0034 -0.0106 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8649 -85.6339 -85.6340 0.0011 0.0031 0.0000

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