GENERAL INFO

Title: 000139727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16
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: -580.394888800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5028 -0.0004 -0.1382 0.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0478 -79.8762 -96.2325 0.0095 3.9761 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -580.394884757 Eh
Zero-point correction 0.260975 Eh
Thermal correction to Energy 0.273982 Eh
Thermal correction to Enthalpy 0.274927 Eh
Thermal correction to Gibbs Free Energy 0.218604 Eh
Sum of electronic and zero-point Energies -580.133910 Eh
Sum of electronic and thermal Energies -580.120902 Eh
Sum of electronic and thermal Enthalpies -580.119958 Eh
Sum of electronic and thermal Free Energies -580.176281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5037 0.0002 0.1350 0.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0624 -79.8762 -96.2839 0.0009 3.8615 0.0003

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