GENERAL INFO

Title: 000221072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16
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: -694.558438163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.6301 -0.4705 1.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9879 -102.1133 -101.1144 -2.9771 3.2967 1.5543

JOB |

Energies

Energy Value Units
SCF Done: -694.558421245 Eh
Zero-point correction 0.280673 Eh
Thermal correction to Energy 0.294520 Eh
Thermal correction to Enthalpy 0.295465 Eh
Thermal correction to Gibbs Free Energy 0.239129 Eh
Sum of electronic and zero-point Energies -694.277748 Eh
Sum of electronic and thermal Energies -694.263901 Eh
Sum of electronic and thermal Enthalpies -694.262957 Eh
Sum of electronic and thermal Free Energies -694.319292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0230 -0.6018 0.3953 1.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4272 -102.5308 -101.3413 2.9048 -3.0497 1.8342

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