GENERAL INFO

Title: 000144573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77101
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: -578.986292532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1156 0.0000 0.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4342 -87.5123 -78.1188 -0.0001 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -578.986292532 Eh
Zero-point correction 0.235799 Eh
Thermal correction to Energy 0.246939 Eh
Thermal correction to Enthalpy 0.247883 Eh
Thermal correction to Gibbs Free Energy 0.199417 Eh
Sum of electronic and zero-point Energies -578.750494 Eh
Sum of electronic and thermal Energies -578.739354 Eh
Sum of electronic and thermal Enthalpies -578.738409 Eh
Sum of electronic and thermal Free Energies -578.786876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1156 0.0000 0.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4342 -87.5100 -78.1188 -0.0001 0.0001 0.0002

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