GENERAL INFO

Title: 000144674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77029
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: -541.015101903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0072 0.0000 0.0072

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7785 -83.7214 -74.3899 0.0021 -0.0046 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -541.015099010 Eh
Zero-point correction 0.228961 Eh
Thermal correction to Energy 0.241610 Eh
Thermal correction to Enthalpy 0.242554 Eh
Thermal correction to Gibbs Free Energy 0.190480 Eh
Sum of electronic and zero-point Energies -540.786138 Eh
Sum of electronic and thermal Energies -540.773489 Eh
Sum of electronic and thermal Enthalpies -540.772545 Eh
Sum of electronic and thermal Free Energies -540.824619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.0003 0.0000 0.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7212 -83.7787 -74.3900 -0.0026 0.0014 0.0045

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