GENERAL INFO

Title: 000020492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14
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: -541.146743128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8430 -0.3260 0.0002 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6994 -81.8189 -80.9593 -0.0954 0.0002 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -541.146739410 Eh
Zero-point correction 0.231955 Eh
Thermal correction to Energy 0.243827 Eh
Thermal correction to Enthalpy 0.244772 Eh
Thermal correction to Gibbs Free Energy 0.193802 Eh
Sum of electronic and zero-point Energies -540.914785 Eh
Sum of electronic and thermal Energies -540.902912 Eh
Sum of electronic and thermal Enthalpies -540.901968 Eh
Sum of electronic and thermal Free Energies -540.952937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8458 0.3188 0.0004 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8749 -81.8358 -80.9593 0.0541 0.0003 -0.0068

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