GENERAL INFO

Title: 000144572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12
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: -577.771494975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 -0.0002 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2364 -81.0572 -81.0581 0.0049 0.0248 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -577.771311413 Eh
Zero-point correction 0.213188 Eh
Thermal correction to Energy 0.224579 Eh
Thermal correction to Enthalpy 0.225523 Eh
Thermal correction to Gibbs Free Energy 0.175172 Eh
Sum of electronic and zero-point Energies -577.558123 Eh
Sum of electronic and thermal Energies -577.546733 Eh
Sum of electronic and thermal Enthalpies -577.545788 Eh
Sum of electronic and thermal Free Energies -577.596140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0009 -0.0001 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0591 -81.0695 -83.2227 -0.0017 -0.0237 -0.1600

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