GENERAL INFO

Title: 000028227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -579.217003964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3939 0.9527 -0.0170 1.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1329 -78.1972 -94.0062 -1.1284 0.1976 -1.9026

JOB |

Energies

Energy Value Units
SCF Done: -579.217011172 Eh
Zero-point correction 0.239771 Eh
Thermal correction to Energy 0.252108 Eh
Thermal correction to Enthalpy 0.253053 Eh
Thermal correction to Gibbs Free Energy 0.201848 Eh
Sum of electronic and zero-point Energies -578.977240 Eh
Sum of electronic and thermal Energies -578.964903 Eh
Sum of electronic and thermal Enthalpies -578.963959 Eh
Sum of electronic and thermal Free Energies -579.015163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4264 0.9385 -0.0183 1.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0941 -78.4345 -93.9959 -1.0851 0.2100 -1.9499

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